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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:12:37 UTC

Update Date

2021-09-26 22:53:21 UTC

HMDB ID

HMDB0245106

Secondary Accession Numbers

None

Metabolite Identification

Common Name

2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine

Description

2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review a significant number of articles have been published on 2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 2-(3,4-dimethoxyphenyl)-3-fluoroallylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine 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

HMDB0245106
     RDKit          3D
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0801    1.6650   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.4772   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.5158   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.7191   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    1.7501   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.6366   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.5997   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069    1.6262   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    2.8708   -0.6072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -0.7387   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.3302    1.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.5705   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.6410   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.8435   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -3.0984    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    2.3259   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.3475   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    2.2311    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    2.6240   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    2.7065   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770    1.5004   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -1.4162   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -0.6287   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.8129    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.6424    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -1.4982   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -3.5351   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -3.8040    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -3.0361    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  7 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END


  Mrv1652309112100122D          

 15 15  0  0  0  0            999 V2000
    0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   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
    1.4289    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
    0.7145   -0.4125    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
    0.0000    0.8250    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
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -2.4750    0.0000 F   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   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  6  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  4  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245106

> <DATABASE_NAME>
hmdb

> <SMILES>
COC1=C(OC)C=C(C=C1)C(CN)=CF

> <INCHI_IDENTIFIER>
InChI=1S/C11H14FNO2/c1-14-10-4-3-8(5-11(10)15-2)9(6-12)7-13/h3-6H,7,13H2,1-2H3

> <INCHI_KEY>
HLNSVKSSCLHOSW-UHFFFAOYSA-N

> <FORMULA>
C11H14FNO2

> <MOLECULAR_WEIGHT>
211.236

> <EXACT_MASS>
211.100856858

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_POLARIZABILITY>
21.561105478809566

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,4-dimethoxyphenyl)-3-fluoroprop-2-en-1-amine

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.1622017913333336

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.108493049519778

> <JCHEM_POLAR_SURFACE_AREA>
44.480000000000004

> <JCHEM_REFRACTIVITY>
56.5981

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.76e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(3,4-dimethoxyphenyl)-3-fluoroprop-2-en-1-amine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0245106
     RDKit          3D
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0801    1.6650   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.4772   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.5158   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.7191   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    1.7501   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.6366   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.5997   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069    1.6262   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    2.8708   -0.6072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -0.7387   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.3302    1.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.5705   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.6410   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.8435   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -3.0984    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    2.3259   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.3475   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    2.2311    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    2.6240   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    2.7065   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770    1.5004   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -1.4162   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -0.6287   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.8129    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.6424    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -1.4982   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -3.5351   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -3.8040    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -3.0361    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  7 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  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       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667   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       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  F   UNK     0      -0.000  -4.620   0.000  0.00  0.00           F+0
HETATM   12  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       2.667  -4.620   0.000  0.00  0.00           N+0
HETATM   14  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   14                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    9                                                  
CONECT    7    6    8                                                       
CONECT    8    7    3                                                       
CONECT    9    6   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12                                                            
CONECT   14    4   15                                                       
CONECT   15   14                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   30    0
END

COMPND    HMDB0245106
HETATM    1  C1  UNL     1       4.080   1.665  -0.257  1.00  0.00           C  
HETATM    2  O1  UNL     1       3.327   0.477  -0.172  1.00  0.00           O  
HETATM    3  C2  UNL     1       1.945   0.516  -0.205  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.298   1.719  -0.322  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.102   1.750  -0.354  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.883   0.637  -0.276  1.00  0.00           C  
HETATM    7  C6  UNL     1      -2.337   0.600  -0.314  1.00  0.00           C  
HETATM    8  C7  UNL     1      -3.107   1.626  -0.465  1.00  0.00           C  
HETATM    9  F1  UNL     1      -2.664   2.871  -0.607  1.00  0.00           F  
HETATM   10  C8  UNL     1      -3.033  -0.739  -0.167  1.00  0.00           C  
HETATM   11  N1  UNL     1      -2.716  -1.330   1.098  1.00  0.00           N  
HETATM   12  C9  UNL     1      -0.179  -0.571  -0.157  1.00  0.00           C  
HETATM   13  C10 UNL     1       1.194  -0.641  -0.122  1.00  0.00           C  
HETATM   14  O2  UNL     1       1.873  -1.844  -0.004  1.00  0.00           O  
HETATM   15  C11 UNL     1       1.266  -3.098   0.090  1.00  0.00           C  
HETATM   16  H1  UNL     1       3.777   2.326  -1.083  1.00  0.00           H  
HETATM   17  H2  UNL     1       5.142   1.347  -0.437  1.00  0.00           H  
HETATM   18  H3  UNL     1       4.102   2.231   0.697  1.00  0.00           H  
HETATM   19  H4  UNL     1       1.882   2.624  -0.387  1.00  0.00           H  
HETATM   20  H5  UNL     1      -0.545   2.707  -0.444  1.00  0.00           H  
HETATM   21  H6  UNL     1      -4.177   1.500  -0.481  1.00  0.00           H  
HETATM   22  H7  UNL     1      -2.727  -1.416  -0.992  1.00  0.00           H  
HETATM   23  H8  UNL     1      -4.131  -0.629  -0.236  1.00  0.00           H  
HETATM   24  H9  UNL     1      -3.547  -1.813   1.521  1.00  0.00           H  
HETATM   25  H10 UNL     1      -2.396  -0.642   1.818  1.00  0.00           H  
HETATM   26  H11 UNL     1      -0.714  -1.498  -0.094  1.00  0.00           H  
HETATM   27  H12 UNL     1       0.974  -3.535  -0.886  1.00  0.00           H  
HETATM   28  H13 UNL     1       2.023  -3.804   0.538  1.00  0.00           H  
HETATM   29  H14 UNL     1       0.373  -3.036   0.725  1.00  0.00           H  
CONECT    1    2   16   17   18
CONECT    2    3
CONECT    3    4    4   13
CONECT    4    5   19
CONECT    5    6    6   20
CONECT    6    7   12
CONECT    7    8    8   10
CONECT    8    9   21
CONECT   10   11   22   23
CONECT   11   24   25
CONECT   12   13   13   26
CONECT   13   14
CONECT   14   15
CONECT   15   27   28   29
END

HMDB0245106
     RDKit          3D
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine
 29 29  0  0  0  0  0  0  0  0999 V2000
    4.0801    1.6650   -0.2573 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3274    0.4772   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9455    0.5158   -0.2048 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983    1.7191   -0.3218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1024    1.7501   -0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8827    0.6366   -0.2758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3369    0.5997   -0.3144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1069    1.6262   -0.4651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6637    2.8708   -0.6072 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0333   -0.7387   -0.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7160   -1.3302    1.0984 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1793   -0.5705   -0.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1939   -0.6410   -0.1219 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8725   -1.8435   -0.0042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2663   -3.0984    0.0903 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    2.3259   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1424    1.3475   -0.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1019    2.2311    0.6968 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8822    2.6240   -0.3868 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5453    2.7065   -0.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1770    1.5004   -0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7268   -1.4162   -0.9924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1310   -0.6287   -0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5467   -1.8129    1.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3956   -0.6424    1.8182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7137   -1.4982   -0.0944 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9738   -3.5351   -0.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0233   -3.8040    0.5376 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3730   -3.0361    0.7247 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
  7  8  2  3
  8  9  1  0
  7 10  1  0
 10 11  1  0
  6 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 13  3  1  0
  1 16  1  0
  1 17  1  0
  1 18  1  0
  4 19  1  0
  5 20  1  0
  8 21  1  0
 10 22  1  0
 10 23  1  0
 11 24  1  0
 11 25  1  0
 12 26  1  0
 15 27  1  0
 15 28  1  0
 15 29  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₁H₁₄FNO₂

Average Molecular Weight

211.236

Monoisotopic Molecular Weight

211.100856858

IUPAC Name

2-(3,4-dimethoxyphenyl)-3-fluoroprop-2-en-1-amine

Traditional Name

2-(3,4-dimethoxyphenyl)-3-fluoroprop-2-en-1-amine

CAS Registry Number

Not Available

SMILES

COC1=C(OC)C=C(C=C1)C(CN)=CF

InChI Identifier

InChI=1S/C11H14FNO2/c1-14-10-4-3-8(5-11(10)15-2)9(6-12)7-13/h3-6H,7,13H2,1-2H3

InChI Key

HLNSVKSSCLHOSW-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Methoxybenzenes

Direct Parent

Dimethoxybenzenes

Alternative Parents

Substituents

O-dimethoxybenzene
Dimethoxybenzene
Phenoxy compound
Styrene
Phenol ether
Anisole
Alkyl aryl ether
Fluoroalkene
Haloalkene
Vinyl halide
Vinyl fluoride
Ether
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Primary aliphatic amine
Amine
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic compounds

External Descriptors

Not Available

Ontology

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	1.51	ALOGPS
logP	1.16	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Basic)	9.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	44.48 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.6 m³·mol⁻¹	ChemAxon
Polarizability	21.56 Å³	ChemAxon
Number of Rings	1	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]+	148.617	30932474
DeepCCS	[M-H]-	146.259	30932474
DeepCCS	[M-2H]-	180.465	30932474
DeepCCS	[M+Na]+	155.421	30932474

Predicted Retention Times

Underivatized

Chromatographic Method	Retention Time	Reference
Predicted by Siyang on May 30, 2022	9.927 minutes	33406817
Predicted by Siyang using ReTip algorithm on June 8, 2022	3.45 minutes	32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid	837.5 seconds	40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid	295.5 seconds	40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid	135.4 seconds	40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid	184.7 seconds	40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	78.5 seconds	40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid	319.7 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	352.8 seconds	40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)	635.1 seconds	40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid	770.5 seconds	40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid	281.1 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	804.8 seconds	40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	220.6 seconds	40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid	278.0 seconds	40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate	500.8 seconds	40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA	418.9 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	43.0 seconds	40023050

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine	COC1=C(OC)C=C(C=C1)C(CN)=CF	2515.4	Standard polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine	COC1=C(OC)C=C(C=C1)C(CN)=CF	1658.9	Standard non polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine	COC1=C(OC)C=C(C=C1)C(CN)=CF	1751.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,1TMS,isomer #1	COC1=CC=C(C(=CF)CN[Si](C)(C)C)C=C1OC	1863.2	Semi standard non polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,1TMS,isomer #1	COC1=CC=C(C(=CF)CN[Si](C)(C)C)C=C1OC	2005.0	Standard non polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,1TMS,isomer #1	COC1=CC=C(C(=CF)CN[Si](C)(C)C)C=C1OC	2485.8	Standard polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,2TMS,isomer #1	COC1=CC=C(C(=CF)CN([Si](C)(C)C)[Si](C)(C)C)C=C1OC	2040.2	Semi standard non polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,2TMS,isomer #1	COC1=CC=C(C(=CF)CN([Si](C)(C)C)[Si](C)(C)C)C=C1OC	2186.3	Standard non polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,2TMS,isomer #1	COC1=CC=C(C(=CF)CN([Si](C)(C)C)[Si](C)(C)C)C=C1OC	2366.9	Standard polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,1TBDMS,isomer #1	COC1=CC=C(C(=CF)CN[Si](C)(C)C(C)(C)C)C=C1OC	2106.8	Semi standard non polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,1TBDMS,isomer #1	COC1=CC=C(C(=CF)CN[Si](C)(C)C(C)(C)C)C=C1OC	2186.7	Standard non polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,1TBDMS,isomer #1	COC1=CC=C(C(=CF)CN[Si](C)(C)C(C)(C)C)C=C1OC	2547.6	Standard polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,2TBDMS,isomer #1	COC1=CC=C(C(=CF)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	2508.7	Semi standard non polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,2TBDMS,isomer #1	COC1=CC=C(C(=CF)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	2530.7	Standard non polar	33892256
2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine,2TBDMS,isomer #1	COC1=CC=C(C(=CF)CN([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)C=C1OC	2506.1	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-6900000000-18178ef457ca074bf2d1	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine 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-(3,4-Dimethoxyphenyl)-3-fluoroallylamine 10V, Positive-QTOF	splash10-01ot-0960000000-8ecde721d7d57698d4db	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine 20V, Positive-QTOF	splash10-0002-0900000000-5769cf4d53f0104859f4	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine 40V, Positive-QTOF	splash10-014s-0900000000-a70d5f809447a90845f7	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine 10V, Negative-QTOF	splash10-03dl-2930000000-4f5f088fc2b7d20c35e0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine 20V, Negative-QTOF	splash10-014i-9000000000-292905fbf11dc3acf140	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine 40V, Negative-QTOF	splash10-014i-9000000000-89ad10d773efae88c618	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

26553916

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

121849

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-(3,4-Dimethoxyphenyl)-3-fluoroallylamine (HMDB0245106)

MOL for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

3D MOL for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

3D SDF for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

3D-SDF for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

PDB for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

3D PDB for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

SMILES for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

INCHI for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

Structure for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

3D Structure for HMDB0245106 (2-(3,4-Dimethoxyphenyl)-3-fluoroallylamine)

Predicted Collision Cross Sections

Predicted Retention Times

Underivatized

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra