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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:20:08 UTC

Update Date

2021-09-26 22:55:19 UTC

HMDB ID

HMDB0246307

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Dimethylaminostilbene

Description

N,N-Dimethyl-p-styrylaniline belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids. Based on a literature review very few articles have been published on N,N-Dimethyl-p-styrylaniline. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-dimethylaminostilbene is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Dimethylaminostilbene 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

HMDB0246307
     RDKit          3D
4-Dimethylaminostilbene
 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.2204    1.1047    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.0822    0.3710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -1.0479   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.1600    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    1.2207    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    1.3168    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.3154    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.4684    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.4196   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.2962   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    0.8080   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.1885   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -1.2355   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -1.3211   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.7388   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.8034   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    1.9476    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.4791    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    0.6891    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947   -1.1006   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604   -1.1379    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -1.9636    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    2.0143    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    2.1659    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    1.3553    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -1.3037   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    1.5557    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    1.6582    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -0.1479   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -2.0312   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.1666   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.5276   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -1.6541   -0.7544 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
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
 17  4  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END


  Mrv1652309112101202D          

 17 18  0  0  0  0            999 V2000
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    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
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
 10  7  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 12 17  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246307

> <DATABASE_NAME>
hmdb

> <SMILES>
CN(C)C1=CC=C(C=CC2=CC=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N/c1-17(2)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-13H,1-2H3

> <INCHI_KEY>
XGHHHPDRXLIMPM-UHFFFAOYSA-N

> <FORMULA>
C16H17N

> <MOLECULAR_WEIGHT>
223.319

> <EXACT_MASS>
223.136099551

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
27.423470529143316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N,N-dimethyl-4-(2-phenylethenyl)aniline

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.42113071

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.806068718360469

> <JCHEM_POLAR_SURFACE_AREA>
3.24

> <JCHEM_REFRACTIVITY>
75.94140000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.66e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-dimethylaminostilbene

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0246307
     RDKit          3D
4-Dimethylaminostilbene
 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.2204    1.1047    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.0822    0.3710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -1.0479   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.1600    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    1.2207    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    1.3168    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.3154    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.4684    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.4196   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.2962   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    0.8080   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.1885   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -1.2355   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -1.3211   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.7388   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.8034   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    1.9476    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.4791    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    0.6891    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947   -1.1006   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604   -1.1379    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -1.9636    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    2.0143    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    2.1659    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    1.3553    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -1.3037   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    1.5557    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    1.6582    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -0.1479   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -2.0312   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.1666   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.5276   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -1.6541   -0.7544 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
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
 17  4  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       2.667  -3.080   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335 -13.860   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667 -13.860   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   10                                                  
CONECT    8    7    9                                                       
CONECT    9    8    4                                                       
CONECT   10    7   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   17                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   12                                                       
MASTER        0    0    0    0    0    0    0    0   17    0   36    0
END

COMPND    HMDB0246307
HETATM    1  C1  UNL     1      -5.220   1.105   1.017  1.00  0.00           C  
HETATM    2  N1  UNL     1      -4.435   0.082   0.371  1.00  0.00           N  
HETATM    3  C2  UNL     1      -5.119  -1.048  -0.209  1.00  0.00           C  
HETATM    4  C3  UNL     1      -3.019   0.160   0.293  1.00  0.00           C  
HETATM    5  C4  UNL     1      -2.312   1.221   0.831  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.951   1.317   0.768  1.00  0.00           C  
HETATM    7  C6  UNL     1      -0.183   0.315   0.136  1.00  0.00           C  
HETATM    8  C7  UNL     1       1.264   0.468   0.097  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.024  -0.420  -0.470  1.00  0.00           C  
HETATM   10  C9  UNL     1       3.497  -0.296  -0.527  1.00  0.00           C  
HETATM   11  C10 UNL     1       4.189   0.743   0.000  1.00  0.00           C  
HETATM   12  C11 UNL     1       5.586   0.808  -0.084  1.00  0.00           C  
HETATM   13  C12 UNL     1       6.289  -0.189  -0.707  1.00  0.00           C  
HETATM   14  C13 UNL     1       5.570  -1.235  -1.237  1.00  0.00           C  
HETATM   15  C14 UNL     1       4.204  -1.321  -1.167  1.00  0.00           C  
HETATM   16  C15 UNL     1      -0.858  -0.739  -0.401  1.00  0.00           C  
HETATM   17  C16 UNL     1      -2.253  -0.803  -0.318  1.00  0.00           C  
HETATM   18  H1  UNL     1      -5.432   1.948   0.315  1.00  0.00           H  
HETATM   19  H2  UNL     1      -4.740   1.479   1.963  1.00  0.00           H  
HETATM   20  H3  UNL     1      -6.210   0.689   1.368  1.00  0.00           H  
HETATM   21  H4  UNL     1      -4.995  -1.101  -1.309  1.00  0.00           H  
HETATM   22  H5  UNL     1      -6.160  -1.138   0.089  1.00  0.00           H  
HETATM   23  H6  UNL     1      -4.596  -1.964   0.197  1.00  0.00           H  
HETATM   24  H7  UNL     1      -2.878   2.014   1.328  1.00  0.00           H  
HETATM   25  H8  UNL     1      -0.406   2.166   1.201  1.00  0.00           H  
HETATM   26  H9  UNL     1       1.726   1.355   0.559  1.00  0.00           H  
HETATM   27  H10 UNL     1       1.567  -1.304  -0.930  1.00  0.00           H  
HETATM   28  H11 UNL     1       3.663   1.556   0.505  1.00  0.00           H  
HETATM   29  H12 UNL     1       6.087   1.658   0.353  1.00  0.00           H  
HETATM   30  H13 UNL     1       7.377  -0.148  -0.778  1.00  0.00           H  
HETATM   31  H14 UNL     1       6.122  -2.031  -1.734  1.00  0.00           H  
HETATM   32  H15 UNL     1       3.680  -2.167  -1.600  1.00  0.00           H  
HETATM   33  H16 UNL     1      -0.315  -1.528  -0.894  1.00  0.00           H  
HETATM   34  H17 UNL     1      -2.761  -1.654  -0.754  1.00  0.00           H  
CONECT    1    2   18   19   20
CONECT    2    3    4
CONECT    3   21   22   23
CONECT    4    5    5   17
CONECT    5    6   24
CONECT    6    7    7   25
CONECT    7    8   16
CONECT    8    9    9   26
CONECT    9   10   27
CONECT   10   11   11   15
CONECT   11   12   28
CONECT   12   13   13   29
CONECT   13   14   30
CONECT   14   15   15   31
CONECT   15   32
CONECT   16   17   17   33
CONECT   17   34
END

HMDB0246307
     RDKit          3D
4-Dimethylaminostilbene
 34 35  0  0  0  0  0  0  0  0999 V2000
   -5.2204    1.1047    1.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4352    0.0822    0.3710 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1187   -1.0479   -0.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.1600    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3125    1.2207    0.8311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9511    1.3168    0.7679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831    0.3154    0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2638    0.4684    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244   -0.4196   -0.4698 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4971   -0.2962   -0.5272 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1890    0.7427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5863    0.8080   -0.0837 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2888   -0.1885   -0.7073 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5705   -1.2355   -1.2367 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2039   -1.3211   -1.1672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8580   -0.7388   -0.4015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2528   -0.8034   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4324    1.9476    0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.4791    1.9630 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2097    0.6891    1.3684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9947   -1.1006   -1.3089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1604   -1.1379    0.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5962   -1.9636    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8776    2.0143    1.3281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4064    2.1659    1.2006 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7260    1.3553    0.5586 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5666   -1.3037   -0.9298 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6630    1.5557    0.5047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0868    1.6582    0.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3765   -0.1479   -0.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1221   -2.0312   -1.7338 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6797   -2.1666   -1.5996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3154   -1.5276   -0.8939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7606   -1.6541   -0.7544 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
  8  9  2  3
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
  7 16  1  0
 16 17  2  0
 17  4  1  0
 15 10  1  0
  1 18  1  0
  1 19  1  0
  1 20  1  0
  3 21  1  0
  3 22  1  0
  3 23  1  0
  5 24  1  0
  6 25  1  0
  8 26  1  0
  9 27  1  0
 11 28  1  0
 12 29  1  0
 13 30  1  0
 14 31  1  0
 15 32  1  0
 16 33  1  0
 17 34  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₆H₁₇N

Average Molecular Weight

223.319

Monoisotopic Molecular Weight

223.136099551

IUPAC Name

N,N-dimethyl-4-(2-phenylethenyl)aniline

Traditional Name

4-dimethylaminostilbene

CAS Registry Number

Not Available

SMILES

CN(C)C1=CC=C(C=CC2=CC=CC=C2)C=C1

InChI Identifier

InChI=1S/C16H17N/c1-17(2)16-12-10-15(11-13-16)9-8-14-6-4-3-5-7-14/h3-13H,1-2H3

InChI Key

XGHHHPDRXLIMPM-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Stilbenes

Sub Class

Not Available

Direct Parent

Stilbenes

Alternative Parents

Substituents

Stilbene
Aniline or substituted anilines
Dialkylarylamine
Tertiary aliphatic/aromatic amine
Styrene
Benzenoid
Monocyclic benzene moiety
Tertiary amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
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	4.71	ALOGPS
logP	4.42	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	4.81	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	3.24 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.94 m³·mol⁻¹	ChemAxon
Polarizability	27.42 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	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]+	154.944	30932474
DeepCCS	[M-H]-	152.549	30932474
DeepCCS	[M-2H]-	185.585	30932474
DeepCCS	[M+Na]+	160.973	30932474

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Dimethylaminostilbene	CN(C)C1=CC=C(C=CC2=CC=CC=C2)C=C1	2922.1	Standard polar	33892256
4-Dimethylaminostilbene	CN(C)C1=CC=C(C=CC2=CC=CC=C2)C=C1	2055.0	Standard non polar	33892256
4-Dimethylaminostilbene	CN(C)C1=CC=C(C=CC2=CC=CC=C2)C=C1	2217.9	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 - 4-Dimethylaminostilbene GC-MS (Non-derivatized) - 70eV, Positive	splash10-0ab9-1690000000-8b063a2898fed72ba02d	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Dimethylaminostilbene 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 - 4-Dimethylaminostilbene 10V, Positive-QTOF	splash10-00di-0090000000-0e93eae718d771100a69	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dimethylaminostilbene 20V, Positive-QTOF	splash10-00di-0390000000-f2d3913367667308dc13	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dimethylaminostilbene 40V, Positive-QTOF	splash10-05i0-1950000000-4481a6dc8468b3e01173	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dimethylaminostilbene 10V, Negative-QTOF	splash10-00di-0090000000-279452a29859034561fa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dimethylaminostilbene 20V, Negative-QTOF	splash10-00di-0090000000-bd294a6c9ea23545e80a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Dimethylaminostilbene 40V, Negative-QTOF	splash10-004l-1910000000-e7e897bc031512bfb25f	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

12724

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

13284

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 4-Dimethylaminostilbene (HMDB0246307)

MOL for HMDB0246307 (4-Dimethylaminostilbene)

3D MOL for HMDB0246307 (4-Dimethylaminostilbene)

3D SDF for HMDB0246307 (4-Dimethylaminostilbene)

3D-SDF for HMDB0246307 (4-Dimethylaminostilbene)

PDB for HMDB0246307 (4-Dimethylaminostilbene)

3D PDB for HMDB0246307 (4-Dimethylaminostilbene)

SMILES for HMDB0246307 (4-Dimethylaminostilbene)

INCHI for HMDB0246307 (4-Dimethylaminostilbene)

Structure for HMDB0246307 (4-Dimethylaminostilbene)

3D Structure for HMDB0246307 (4-Dimethylaminostilbene)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra