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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:37:13 UTC

Update Date

2021-09-26 22:55:47 UTC

HMDB ID

HMDB0246604

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4,4'-Dimethylaminorex

Description

4,4'-Dimethylaminorex, also known as 4,4'-dmar or serotoni, belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group. Based on a literature review a significant number of articles have been published on 4,4'-Dimethylaminorex. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4,4'-dimethylaminorex is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4,4'-Dimethylaminorex 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

HMDB0246604
     RDKit          3D
4,4'-Dimethylaminorex
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.2094    1.0429   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.5271    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.1642   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -0.6402   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -0.4576    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.9284    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.1462    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.9413    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    2.3538    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    0.2194   -0.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -1.1452   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -2.0268   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    0.2521    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    0.7380    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    1.9363   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.1572    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.2485   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -0.3419   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.1793   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -1.7720    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    3.0758    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    2.6659    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -1.6289   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -2.0038   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -1.7087    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -3.0388    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    0.4386    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.2929    2.1268 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END


  Mrv1652309112101372D          

 14 15  0  0  0  0            999 V2000
    0.7145   -0.4125    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
    1.3819   -1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5070    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3381   -0.6605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1227   -0.4056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7358   -0.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5642   -1.7646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7796   -2.0195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5204   -0.7027    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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  5  7  1  0  0  0  0
  3  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 11 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246604

> <DATABASE_NAME>
hmdb

> <SMILES>
CC1N=C(N)OC1C1=CC=C(C)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H14N2O/c1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10/h3-6,8,10H,1-2H3,(H2,12,13)

> <INCHI_KEY>
NPILLHMQNMXXTL-UHFFFAOYSA-N

> <FORMULA>
C11H14N2O

> <MOLECULAR_WEIGHT>
190.246

> <EXACT_MASS>
190.110613079

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_POLARIZABILITY>
21.155697889460402

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine

> <ALOGPS_LOGP>
2.02

> <JCHEM_LOGP>
2.3921520449999996

> <ALOGPS_LOGS>
-2.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
7.241014562124609

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
55.2081

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246604
     RDKit          3D
4,4'-Dimethylaminorex
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.2094    1.0429   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.5271    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.1642   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -0.6402   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -0.4576    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.9284    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.1462    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.9413    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    2.3538    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    0.2194   -0.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -1.1452   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -2.0268   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    0.2521    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    0.7380    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    1.9363   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.1572    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.2485   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -0.3419   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.1793   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -1.7720    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    3.0758    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    2.6659    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -1.6289   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -2.0038   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -1.7087    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -3.0388    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    0.4386    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.2929    2.1268 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  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  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.580  -3.215   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       2.104  -4.680   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.088  -3.215   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0       4.044  -2.739   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.364  -1.233   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       5.829  -0.757   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.973  -1.788   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.653  -3.294   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.189  -3.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.438  -1.312   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6    7                                                  
CONECT    6    5    2                                                       
CONECT    7    5                                                            
CONECT    8    3    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   14                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8                                                       
CONECT   14   11                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   30    0
END

COMPND    HMDB0246604
HETATM    1  C1  UNL     1       4.209   1.043  -0.060  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.827   0.527   0.139  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.235  -0.164  -0.890  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.959  -0.640  -0.706  1.00  0.00           C  
HETATM    5  C5  UNL     1       0.252  -0.458   0.451  1.00  0.00           C  
HETATM    6  C6  UNL     1      -1.095  -0.928   0.720  1.00  0.00           C  
HETATM    7  O1  UNL     1      -1.787   0.146   1.325  1.00  0.00           O  
HETATM    8  C7  UNL     1      -2.282   0.941   0.321  1.00  0.00           C  
HETATM    9  N1  UNL     1      -2.620   2.354   0.414  1.00  0.00           N  
HETATM   10  N2  UNL     1      -2.400   0.219  -0.732  1.00  0.00           N  
HETATM   11  C8  UNL     1      -1.971  -1.145  -0.473  1.00  0.00           C  
HETATM   12  C9  UNL     1      -3.129  -2.027  -0.044  1.00  0.00           C  
HETATM   13  C10 UNL     1       0.904   0.252   1.463  1.00  0.00           C  
HETATM   14  C11 UNL     1       2.173   0.738   1.311  1.00  0.00           C  
HETATM   15  H1  UNL     1       4.198   1.936  -0.682  1.00  0.00           H  
HETATM   16  H2  UNL     1       4.700   1.157   0.916  1.00  0.00           H  
HETATM   17  H3  UNL     1       4.764   0.248  -0.609  1.00  0.00           H  
HETATM   18  H4  UNL     1       2.747  -0.342  -1.838  1.00  0.00           H  
HETATM   19  H5  UNL     1       0.492  -1.179  -1.504  1.00  0.00           H  
HETATM   20  H6  UNL     1      -1.114  -1.772   1.442  1.00  0.00           H  
HETATM   21  H7  UNL     1      -1.888   3.076   0.560  1.00  0.00           H  
HETATM   22  H8  UNL     1      -3.601   2.666   0.335  1.00  0.00           H  
HETATM   23  H9  UNL     1      -1.500  -1.629  -1.319  1.00  0.00           H  
HETATM   24  H10 UNL     1      -3.881  -2.004  -0.841  1.00  0.00           H  
HETATM   25  H11 UNL     1      -3.557  -1.709   0.924  1.00  0.00           H  
HETATM   26  H12 UNL     1      -2.702  -3.039   0.120  1.00  0.00           H  
HETATM   27  H13 UNL     1       0.408   0.439   2.414  1.00  0.00           H  
HETATM   28  H14 UNL     1       2.658   1.293   2.127  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3    3   14
CONECT    3    4   18
CONECT    4    5    5   19
CONECT    5    6   13
CONECT    6    7   11   20
CONECT    7    8
CONECT    8    9   10   10
CONECT    9   21   22
CONECT   10   11
CONECT   11   12   23
CONECT   12   24   25   26
CONECT   13   14   14   27
CONECT   14   28
END

HMDB0246604
     RDKit          3D
4,4'-Dimethylaminorex
 28 29  0  0  0  0  0  0  0  0999 V2000
    4.2094    1.0429   -0.0596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8271    0.5271    0.1387 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2346   -0.1642   -0.8899 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9585   -0.6402   -0.7064 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2523   -0.4576    0.4515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0945   -0.9284    0.7201 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7868    0.1462    1.3247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2822    0.9413    0.3208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6201    2.3538    0.4139 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3999    0.2194   -0.7319 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9711   -1.1452   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1286   -2.0268   -0.0439 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9038    0.2521    1.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    0.7380    1.3108 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1975    1.9363   -0.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7003    1.1572    0.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7641    0.2485   -0.6094 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -0.3419   -1.8377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4919   -1.1793   -1.5041 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1136   -1.7720    1.4417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8883    3.0758    0.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6007    2.6659    0.3352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5002   -1.6289   -1.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8805   -2.0038   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5568   -1.7087    0.9237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7020   -3.0388    0.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4084    0.4386    2.4141 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6577    1.2929    2.1268 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  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  1  0
  5 13  1  0
 13 14  2  0
 14  2  1  0
 11  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  3 18  1  0
  4 19  1  0
  6 20  1  0
  9 21  1  0
  9 22  1  0
 11 23  1  0
 12 24  1  0
 12 25  1  0
 12 26  1  0
 13 27  1  0
 14 28  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
4,4'-DMAR	HMDB
Serotoni	HMDB
p-Methyl-4-methylaminorex	HMDB
Para-methyl-4-methylaminorex	HMDB

Chemical Formula

C₁₁H₁₄N₂O

Average Molecular Weight

190.246

Monoisotopic Molecular Weight

190.110613079

IUPAC Name

4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine

Traditional Name

4-methyl-5-(4-methylphenyl)-4,5-dihydro-1,3-oxazol-2-amine

CAS Registry Number

Not Available

SMILES

CC1N=C(N)OC1C1=CC=C(C)C=C1

InChI Identifier

InChI=1S/C11H14N2O/c1-7-3-5-9(6-4-7)10-8(2)13-11(12)14-10/h3-6,8,10H,1-2H3,(H2,12,13)

InChI Key

NPILLHMQNMXXTL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as toluenes. Toluenes are compounds containing a benzene ring which bears a methane group.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Toluenes

Direct Parent

Toluenes

Alternative Parents

Substituents

Toluene
Oxazoline
Isourea
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Organoheterocyclic compound
Azacycle
Oxacycle
Hydrocarbon derivative
Amine
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (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	2.02	ALOGPS
logP	2.39	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Basic)	7.24	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	47.61 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	55.21 m³·mol⁻¹	ChemAxon
Polarizability	21.16 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	146.043	30932474
DeepCCS	[M-H]-	143.681	30932474
DeepCCS	[M-2H]-	178.734	30932474
DeepCCS	[M+Na]+	153.335	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	10.548 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	2.86 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	1088.7 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	299.8 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	133.7 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	182.5 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	74.4 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	325.6 seconds	40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid	392.9 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	268.7 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	828.7 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	268.0 seconds	40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid	884.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	203.9 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	266.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	341.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	254.7 seconds	40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water	40.9 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4,4'-Dimethylaminorex	CC1N=C(N)OC1C1=CC=C(C)C=C1	2676.7	Standard polar	33892256
4,4'-Dimethylaminorex	CC1N=C(N)OC1C1=CC=C(C)C=C1	1810.9	Standard non polar	33892256
4,4'-Dimethylaminorex	CC1N=C(N)OC1C1=CC=C(C)C=C1	1719.8	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4,4'-Dimethylaminorex,1TMS,isomer #1	CC1=CC=C(C2OC(N[Si](C)(C)C)=NC2C)C=C1	1864.8	Semi standard non polar	33892256
4,4'-Dimethylaminorex,1TMS,isomer #1	CC1=CC=C(C2OC(N[Si](C)(C)C)=NC2C)C=C1	1843.3	Standard non polar	33892256
4,4'-Dimethylaminorex,1TMS,isomer #1	CC1=CC=C(C2OC(N[Si](C)(C)C)=NC2C)C=C1	2761.1	Standard polar	33892256
4,4'-Dimethylaminorex,2TMS,isomer #1	CC1=CC=C(C2OC(N([Si](C)(C)C)[Si](C)(C)C)=NC2C)C=C1	1876.5	Semi standard non polar	33892256
4,4'-Dimethylaminorex,2TMS,isomer #1	CC1=CC=C(C2OC(N([Si](C)(C)C)[Si](C)(C)C)=NC2C)C=C1	1955.9	Standard non polar	33892256
4,4'-Dimethylaminorex,2TMS,isomer #1	CC1=CC=C(C2OC(N([Si](C)(C)C)[Si](C)(C)C)=NC2C)C=C1	2512.2	Standard polar	33892256
4,4'-Dimethylaminorex,1TBDMS,isomer #1	CC1=CC=C(C2OC(N[Si](C)(C)C(C)(C)C)=NC2C)C=C1	2082.3	Semi standard non polar	33892256
4,4'-Dimethylaminorex,1TBDMS,isomer #1	CC1=CC=C(C2OC(N[Si](C)(C)C(C)(C)C)=NC2C)C=C1	2072.0	Standard non polar	33892256
4,4'-Dimethylaminorex,1TBDMS,isomer #1	CC1=CC=C(C2OC(N[Si](C)(C)C(C)(C)C)=NC2C)C=C1	2768.8	Standard polar	33892256
4,4'-Dimethylaminorex,2TBDMS,isomer #1	CC1=CC=C(C2OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2C)C=C1	2253.5	Semi standard non polar	33892256
4,4'-Dimethylaminorex,2TBDMS,isomer #1	CC1=CC=C(C2OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2C)C=C1	2366.4	Standard non polar	33892256
4,4'-Dimethylaminorex,2TBDMS,isomer #1	CC1=CC=C(C2OC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2C)C=C1	2607.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-Dimethylaminorex GC-MS (Non-derivatized) - 70eV, Positive	splash10-0uk9-3900000000-ed30bfd44796e4517b00	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4,4'-Dimethylaminorex 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 - 4,4'-Dimethylaminorex 10V, Positive-QTOF	splash10-0006-0900000000-871add687c2b86b607aa	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dimethylaminorex 20V, Positive-QTOF	splash10-052g-0900000000-a8628bb63ac63f892ea6	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dimethylaminorex 40V, Positive-QTOF	splash10-0kxu-8900000000-7c5382320ab00de52c7e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dimethylaminorex 10V, Negative-QTOF	splash10-000i-0900000000-1d033a6c588b7baae88e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dimethylaminorex 20V, Negative-QTOF	splash10-000f-4900000000-7798875abc6c8d920996	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4,4'-Dimethylaminorex 40V, Negative-QTOF	splash10-0006-9200000000-9f685b20c0d322868568	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

19546433

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

4,4'-Dimethylaminorex

METLIN ID

Not Available

PubChem Compound

20741615

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 4,4'-Dimethylaminorex (HMDB0246604)

MOL for HMDB0246604 (4,4'-Dimethylaminorex)

3D MOL for HMDB0246604 (4,4'-Dimethylaminorex)

3D SDF for HMDB0246604 (4,4'-Dimethylaminorex)

3D-SDF for HMDB0246604 (4,4'-Dimethylaminorex)

PDB for HMDB0246604 (4,4'-Dimethylaminorex)

3D PDB for HMDB0246604 (4,4'-Dimethylaminorex)

SMILES for HMDB0246604 (4,4'-Dimethylaminorex)

INCHI for HMDB0246604 (4,4'-Dimethylaminorex)

Structure for HMDB0246604 (4,4'-Dimethylaminorex)

3D Structure for HMDB0246604 (4,4'-Dimethylaminorex)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra