Showing metabocard for N,N-dimethyl-1,4-phenylenediamine (MMDBc0054590)

Record Information
Version1.0
StatusDetected and Quantified
Creation Date2022-06-05 23:19:40 UTC
Update Date2025-01-17 00:56:08 UTC
Metabolite IDMMDBc0054590
Metabolite Identification
Common NameN,N-dimethyl-1,4-phenylenediamine
DescriptionN,N-Dimethyl-p-phenylenediamine, also known as p-amino-N,N-dimethylaniline, belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. N,N-Dimethyl-p-phenylenediamine exists in all living organisms, ranging from bacteria to humans. Based on a literature review a significant number of articles have been published on N,N-Dimethyl-p-phenylenediamine.
Structure
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for #<Metabolite:0x00007f925391d420>

Structure #1
  Mrv0541 02241207122D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
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3D MOL for #<Metabolite:0x00007f925391d420>

HMDB0247696
     RDKit          3D
N,N-Dimethyl-p-phenylenediamine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5306    1.2357    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.0264   -0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.2051   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.0379    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    1.1882    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    1.1512    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0055    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.0397    0.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.1460    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835   -1.1130   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.9760   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    1.0325    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    1.6353    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.4286   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -2.0763    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -1.1451   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    2.0961    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.0414    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -0.6712    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    0.5071    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -2.0754   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -2.0329   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
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3D SDF for #<Metabolite:0x00007f925391d420>

Structure #1
  Mrv0541 02241207122D          

 10 10  0  0  0  0            999 V2000
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  4  6  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <DATABASE_ID>
MMDBc0054590

> <DATABASE_NAME>
MIME

> <SMILES>
CN(C)C1=CC=C(N)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3

> <INCHI_KEY>
BZORFPDSXLZWJF-UHFFFAOYSA-N

> <FORMULA>
C8H12N2

> <MOLECULAR_WEIGHT>
136.1943

> <EXACT_MASS>
136.100048394

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
15.778408379864318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N1,N1-dimethylbenzene-1,4-diamine

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
1.252363720666667

> <ALOGPS_LOGS>
-0.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.791676809036813

> <JCHEM_POLAR_SURFACE_AREA>
29.259999999999998

> <JCHEM_REFRACTIVITY>
45.18700000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.27e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl-p-phenylenediamine

> <JCHEM_VEBER_RULE>
1

$$$$
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3D-SDF for #<Metabolite:0x00007f925391d420>

HMDB0247696
     RDKit          3D
N,N-Dimethyl-p-phenylenediamine
 22 22  0  0  0  0  0  0  0  0999 V2000
   -2.5306    1.2357    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7642    0.0264   -0.0924 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3971   -1.2051   -0.5210 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3656    0.0379    0.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3066    1.1882    0.5368 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6666    1.1512    0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4102    0.0055    0.5395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7993   -0.0397    0.7395 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -1.1460    0.1277 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3835   -1.1130   -0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3982    1.9760   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6202    1.0325    0.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2175    1.6353    1.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1707   -1.4286   -1.5908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0758   -2.0763    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5128   -1.1451   -0.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2752    2.0961    0.6926 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1762    2.0414    1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1737   -0.6712    1.5001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5008    0.5071    0.1906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2583   -2.0754   -0.0443 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0925   -2.0329   -0.3919 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10  4  1  0
  1 11  1  0
  1 12  1  0
  1 13  1  0
  3 14  1  0
  3 15  1  0
  3 16  1  0
  5 17  1  0
  6 18  1  0
  8 19  1  0
  8 20  1  0
  9 21  1  0
 10 22  1  0
M  END
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PDB for #<Metabolite:0x00007f925391d420>

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: Structure #1                                      
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       1.334   3.850   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
CONECT    1   10                                                            
CONECT    2   10                                                            
CONECT    3    5    7                                                       
CONECT    4    6    7                                                       
CONECT    5    3    8                                                       
CONECT    6    4    8                                                       
CONECT    7    3    4    9                                                  
CONECT    8    5    6   10                                                  
CONECT    9    7                                                            
CONECT   10    1    2    8                                                  
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for #<Metabolite:0x00007f925391d420>

COMPND    HMDB0247696
HETATM    1  C1  UNL     1      -2.531   1.236   0.116  1.00  0.00           C  
HETATM    2  N1  UNL     1      -1.764   0.026  -0.092  1.00  0.00           N  
HETATM    3  C2  UNL     1      -2.397  -1.205  -0.521  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.366   0.038   0.124  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.307   1.188   0.537  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.667   1.151   0.735  1.00  0.00           C  
HETATM    7  C6  UNL     1       2.410   0.006   0.540  1.00  0.00           C  
HETATM    8  N2  UNL     1       3.799  -0.040   0.740  1.00  0.00           N  
HETATM    9  C7  UNL     1       1.745  -1.146   0.128  1.00  0.00           C  
HETATM   10  C8  UNL     1       0.383  -1.113  -0.071  1.00  0.00           C  
HETATM   11  H1  UNL     1      -2.398   1.976  -0.682  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.620   1.032   0.211  1.00  0.00           H  
HETATM   13  H3  UNL     1      -2.218   1.635   1.125  1.00  0.00           H  
HETATM   14  H4  UNL     1      -2.171  -1.429  -1.591  1.00  0.00           H  
HETATM   15  H5  UNL     1      -2.076  -2.076   0.098  1.00  0.00           H  
HETATM   16  H6  UNL     1      -3.513  -1.145  -0.359  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.275   2.096   0.693  1.00  0.00           H  
HETATM   18  H8  UNL     1       2.176   2.041   1.052  1.00  0.00           H  
HETATM   19  H9  UNL     1       4.174  -0.671   1.500  1.00  0.00           H  
HETATM   20  H10 UNL     1       4.501   0.507   0.191  1.00  0.00           H  
HETATM   21  H11 UNL     1       2.258  -2.075  -0.044  1.00  0.00           H  
HETATM   22  H12 UNL     1      -0.093  -2.033  -0.392  1.00  0.00           H  
CONECT    1    2   11   12   13
CONECT    2    3    4
CONECT    3   14   15   16
CONECT    4    5    5   10
CONECT    5    6   17
CONECT    6    7    7   18
CONECT    7    8    9
CONECT    8   19   20
CONECT    9   10   10   21
CONECT   10   22
END
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SMILES for #<Metabolite:0x00007f925391d420>

CN(C)C1=CC=C(N)C=C1
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INCHI for #<Metabolite:0x00007f925391d420>

InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
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Synonyms
ValueSource
p-Amino-N,N-dimethylanilineChEBI
N,N-Dimethyl-P-phenylenediamineChEBI
Molecular FormulaC8H12N2
Average Mass136.1943
Monoisotopic Mass136.100048394
IUPAC NameN1,N1-dimethylbenzene-1,4-diamine
Traditional Namedimethyl-p-phenylenediamine
CAS Registry NumberNot Available
SMILES
CN(C)C1=CC=C(N)C=C1
InChI Identifier
InChI=1S/C8H12N2/c1-10(2)8-5-3-7(9)4-6-8/h3-6H,9H2,1-2H3
InChI KeyBZORFPDSXLZWJF-UHFFFAOYSA-N