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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:57:32 UTC

Update Date

2021-09-26 22:56:19 UTC

HMDB ID

HMDB0246935

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-Methyl-4-(dimethylamino)azobenzene

Description

2-Methyl-4-(dimethylamino)azobenzene belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring. Based on a literature review very few articles have been published on 2-Methyl-4-(dimethylamino)azobenzene. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-methyl-4-(dimethylamino)azobenzene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-Methyl-4-(dimethylamino)azobenzene is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

HMDB0246935
     RDKit          3D
2-Methyl-4-(dimethylamino)azobenzene
 35 36  0  0  0  0  0  0  0  0999 V2000
    0.1334    1.9716    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.9041    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.9038    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.0916   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.0404    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    1.0421    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -1.1147   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -1.1378   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.1783   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.1464   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -0.2349   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -0.3882    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.4531    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.5756   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -1.5634   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -0.4338   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    0.7005    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.6747    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.7241    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.6186    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    2.5266    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    1.7258    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    1.8753   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040    0.7111    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    1.3522    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -1.3889   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -2.0125    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520   -0.8641   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -1.9421   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -2.0104   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -2.4866   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -2.4708   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773   -0.3989   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    1.6099    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    1.5922    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  2  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END


  Mrv1533004261515182D          

 18 19  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11  3  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246935

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC(C)=C(C=C1)N=NC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H17N3/c1-12-11-14(18(2)3)9-10-15(12)17-16-13-7-5-4-6-8-13/h4-11H,1-3H3

> <INCHI_KEY>
QXTOLYZIJUDOIT-UHFFFAOYSA-N

> <FORMULA>
C15H17N3

> <MOLECULAR_WEIGHT>
239.322

> <EXACT_MASS>
239.142247559

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
28.15759337917385

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N,3-trimethyl-4-(2-phenyldiazen-1-yl)aniline

> <ALOGPS_LOGP>
4.88

> <JCHEM_LOGP>
5.000604737333333

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.786994774780071

> <JCHEM_POLAR_SURFACE_AREA>
27.96

> <JCHEM_REFRACTIVITY>
79.84680000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.96e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N,N,3-trimethyl-4-(2-phenyldiazen-1-yl)aniline

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246935
     RDKit          3D
2-Methyl-4-(dimethylamino)azobenzene
 35 36  0  0  0  0  0  0  0  0999 V2000
    0.1334    1.9716    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.9041    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.9038    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.0916   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.0404    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    1.0421    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -1.1147   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -1.1378   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.1783   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.1464   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -0.2349   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -0.3882    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.4531    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.5756   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -1.5634   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -0.4338   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    0.7005    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.6747    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.7241    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.6186    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    2.5266    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    1.7258    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    1.8753   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040    0.7111    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    1.3522    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -1.3889   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -2.0125    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520   -0.8641   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -1.9421   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -2.0104   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -2.4866   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -2.4708   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773   -0.3989   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    1.6099    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    1.5922    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  2  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END

HEADER    PROTEIN                                 26-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   26-APR-15         0                                  
HETATM    1  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       0.000  -7.700   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   12  N   UNK     0       5.335  -3.080   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4   11                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6    2                                                       
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8                                                            
CONECT   11    3   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   18                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   13                                                       
MASTER        0    0    0    0    0    0    0    0   18    0   38    0
END

COMPND    HMDB0246935
HETATM    1  C1  UNL     1       0.133   1.972   0.925  1.00  0.00           C  
HETATM    2  C2  UNL     1      -0.708   0.904   0.356  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.084   0.904   0.428  1.00  0.00           C  
HETATM    4  C4  UNL     1      -2.876  -0.092  -0.102  1.00  0.00           C  
HETATM    5  N1  UNL     1      -4.309  -0.040   0.002  1.00  0.00           N  
HETATM    6  C5  UNL     1      -4.973   1.042   0.659  1.00  0.00           C  
HETATM    7  C6  UNL     1      -5.093  -1.115  -0.574  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.242  -1.138  -0.736  1.00  0.00           C  
HETATM    9  C8  UNL     1      -0.858  -1.178  -0.831  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.097  -0.146  -0.279  1.00  0.00           C  
HETATM   11  N2  UNL     1       1.291  -0.235  -0.402  1.00  0.00           N  
HETATM   12  N3  UNL     1       2.130  -0.388   0.502  1.00  0.00           N  
HETATM   13  C10 UNL     1       3.502  -0.453   0.159  1.00  0.00           C  
HETATM   14  C11 UNL     1       4.113  -1.576  -0.356  1.00  0.00           C  
HETATM   15  C12 UNL     1       5.469  -1.563  -0.670  1.00  0.00           C  
HETATM   16  C13 UNL     1       6.203  -0.434  -0.467  1.00  0.00           C  
HETATM   17  C14 UNL     1       5.622   0.700   0.045  1.00  0.00           C  
HETATM   18  C15 UNL     1       4.265   0.675   0.354  1.00  0.00           C  
HETATM   19  H1  UNL     1      -0.548   2.724   1.383  1.00  0.00           H  
HETATM   20  H2  UNL     1       0.804   1.619   1.730  1.00  0.00           H  
HETATM   21  H3  UNL     1       0.697   2.527   0.128  1.00  0.00           H  
HETATM   22  H4  UNL     1      -2.581   1.726   0.926  1.00  0.00           H  
HETATM   23  H5  UNL     1      -5.133   1.875  -0.061  1.00  0.00           H  
HETATM   24  H6  UNL     1      -6.004   0.711   0.967  1.00  0.00           H  
HETATM   25  H7  UNL     1      -4.474   1.352   1.589  1.00  0.00           H  
HETATM   26  H8  UNL     1      -4.741  -1.389  -1.590  1.00  0.00           H  
HETATM   27  H9  UNL     1      -4.910  -2.012   0.069  1.00  0.00           H  
HETATM   28  H10 UNL     1      -6.152  -0.864  -0.657  1.00  0.00           H  
HETATM   29  H11 UNL     1      -2.824  -1.942  -1.167  1.00  0.00           H  
HETATM   30  H12 UNL     1      -0.382  -2.010  -1.334  1.00  0.00           H  
HETATM   31  H13 UNL     1       3.540  -2.487  -0.523  1.00  0.00           H  
HETATM   32  H14 UNL     1       5.916  -2.471  -1.075  1.00  0.00           H  
HETATM   33  H15 UNL     1       7.277  -0.399  -0.708  1.00  0.00           H  
HETATM   34  H16 UNL     1       6.184   1.610   0.214  1.00  0.00           H  
HETATM   35  H17 UNL     1       3.844   1.592   0.757  1.00  0.00           H  
CONECT    1    2   19   20   21
CONECT    2    3    3   10
CONECT    3    4   22
CONECT    4    5    8    8
CONECT    5    6    7
CONECT    6   23   24   25
CONECT    7   26   27   28
CONECT    8    9   29
CONECT    9   10   10   30
CONECT   10   11
CONECT   11   12   12
CONECT   12   13
CONECT   13   14   14   18
CONECT   14   15   31
CONECT   15   16   16   32
CONECT   16   17   33
CONECT   17   18   18   34
CONECT   18   35
END

HMDB0246935
     RDKit          3D
2-Methyl-4-(dimethylamino)azobenzene
 35 36  0  0  0  0  0  0  0  0999 V2000
    0.1334    1.9716    0.9254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7081    0.9041    0.3564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.9038    0.4282 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8758   -0.0916   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3091   -0.0404    0.0024 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9725    1.0421    0.6593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0934   -1.1147   -0.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2424   -1.1378   -0.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8579   -1.1783   -0.8314 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0974   -0.1464   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2909   -0.2349   -0.4021 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1296   -0.3882    0.5024 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5016   -0.4531    0.1593 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1135   -1.5756   -0.3559 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4686   -1.5634   -0.6695 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2032   -0.4338   -0.4674 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6218    0.7005    0.0446 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.6747    0.3540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5479    2.7241    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8043    1.6186    1.7304 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6966    2.5266    0.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5809    1.7258    0.9261 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1326    1.8753   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0040    0.7111    0.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4737    1.3522    1.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7410   -1.3889   -1.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9101   -2.0125    0.0695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1520   -0.8641   -0.6571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8242   -1.9421   -1.1672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3819   -2.0104   -1.3341 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5395   -2.4866   -0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9157   -2.4708   -1.0749 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2773   -0.3989   -0.7076 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1845    1.6099    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8436    1.5922    0.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  4  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  3
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 10  2  1  0
 18 13  1  0
  1 19  1  0
  1 20  1  0
  1 21  1  0
  3 22  1  0
  6 23  1  0
  6 24  1  0
  6 25  1  0
  7 26  1  0
  7 27  1  0
  7 28  1  0
  8 29  1  0
  9 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
 18 35  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
2-Methyl-4-dimethylaminoazobenzene	HMDB

Chemical Formula

C₁₅H₁₇N₃

Average Molecular Weight

239.322

Monoisotopic Molecular Weight

239.142247559

IUPAC Name

N,N,3-trimethyl-4-(2-phenyldiazen-1-yl)aniline

Traditional Name

N,N,3-trimethyl-4-(2-phenyldiazen-1-yl)aniline

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC(C)=C(C=C1)N=NC1=CC=CC=C1

InChI Identifier

InChI=1S/C15H17N3/c1-12-11-14(18(2)3)9-10-15(12)17-16-13-7-5-4-6-8-13/h4-11H,1-3H3

InChI Key

QXTOLYZIJUDOIT-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azobenzenes

Sub Class

Not Available

Direct Parent

Azobenzenes

Alternative Parents

Substituents

Azobenzene
Tertiary aliphatic/aromatic amine
Aminotoluene
Aniline or substituted anilines
Dialkylarylamine
Toluene
Monocyclic benzene moiety
Benzenoid
Tertiary amine
Azo compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Organopnictogen compound
Organic nitrogen compound
Organonitrogen compound
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	4.88	ALOGPS
logP	5	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Basic)	3.79	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	27.96 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	79.85 m³·mol⁻¹	ChemAxon
Polarizability	28.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	163.238	30932474
DeepCCS	[M-H]-	160.88	30932474
DeepCCS	[M-2H]-	193.774	30932474
DeepCCS	[M+Na]+	169.331	30932474
AllCCS	[M+H]+	158.0	32859911
AllCCS	[M+H-H2O]+	154.3	32859911
AllCCS	[M+NH4]+	161.4	32859911
AllCCS	[M+Na]+	162.4	32859911
AllCCS	[M-H]-	160.1	32859911
AllCCS	[M+Na-2H]-	159.6	32859911
AllCCS	[M+HCOO]-	159.1	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-Methyl-4-(dimethylamino)azobenzene	CN(C)C1=CC(C)=C(C=C1)N=NC1=CC=CC=C1	2754.4	Standard polar	33892256
2-Methyl-4-(dimethylamino)azobenzene	CN(C)C1=CC(C)=C(C=C1)N=NC1=CC=CC=C1	2114.9	Standard non polar	33892256
2-Methyl-4-(dimethylamino)azobenzene	CN(C)C1=CC(C)=C(C=C1)N=NC1=CC=CC=C1	2303.3	Semi standard non polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-(dimethylamino)azobenzene GC-MS (Non-derivatized) - 70eV, Positive	splash10-00dm-6980000000-1c6f7d623b7d53e5a3a5	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-Methyl-4-(dimethylamino)azobenzene GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-(dimethylamino)azobenzene 10V, Positive-QTOF	splash10-0006-0090000000-1aa01863eb4d7b7e46ba	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-(dimethylamino)azobenzene 20V, Positive-QTOF	splash10-001i-0910000000-41cd0c87dce2b5de2d5a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-(dimethylamino)azobenzene 40V, Positive-QTOF	splash10-066r-4900000000-2cfa7fd262a6cf26a2b6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-(dimethylamino)azobenzene 10V, Negative-QTOF	splash10-000i-0090000000-1f6c947aecbb3a250305	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-(dimethylamino)azobenzene 20V, Negative-QTOF	splash10-000i-0190000000-237179c4cf801c8fb7c8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-Methyl-4-(dimethylamino)azobenzene 40V, Negative-QTOF	splash10-0006-9300000000-a921d193607aa17cf842	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21159392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5916

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 2-Methyl-4-(dimethylamino)azobenzene (HMDB0246935)

MOL for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

3D MOL for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

3D SDF for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

3D-SDF for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

PDB for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

3D PDB for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

SMILES for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

INCHI for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

Structure for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

3D Structure for HMDB0246935 (2-Methyl-4-(dimethylamino)azobenzene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra