Jump To Section:

Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References XML

Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:49:14 UTC

Update Date

2021-09-26 22:56:07 UTC

HMDB ID

HMDB0246807

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Methoxy-3-[2-(methylamino)propyl]phenol

Description

4-Methoxy-3-[2-(methylamino)propyl]phenol, also known as 5-HMP, belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine. Based on a literature review very few articles have been published on 4-Methoxy-3-[2-(methylamino)propyl]phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-methoxy-3-[2-(methylamino)propyl]phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Methoxy-3-[2-(methylamino)propyl]phenol 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

HMDB0246807
     RDKit          3D
4-Methoxy-3-[2-(methylamino)propyl]phenol
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.8426   -0.4763   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.6224   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    0.3765    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.0642    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.3583    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.6350    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    1.8756    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.1332   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    3.4028   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    1.0997   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.1729   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.3967   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -1.6691   -0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -2.7310   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.3362   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.4515   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -0.4660   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -1.5903   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    1.3762   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.6300    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.1557    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.0149    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -0.6635    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    1.0340    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    2.7079    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382    3.6045   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    1.2319   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.9565   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -2.6970   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -3.6643   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -2.6798   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END

  Mrv1652309112101492D          

 14 14  0  0  0  0            999 V2000
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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 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
    1.4289    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   -0.4125    0.0000 O   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
    0.0000    3.3000    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
  1  2  1  0  0  0  0
  2  3  1  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
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
  5 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246807

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC(C)CC1=C(OC)C=CC(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C11H17NO2/c1-8(12-2)6-9-7-10(13)4-5-11(9)14-3/h4-5,7-8,12-13H,6H2,1-3H3

> <INCHI_KEY>
MJHSFKIGFVIAFL-UHFFFAOYSA-N

> <FORMULA>
C11H17NO2

> <MOLECULAR_WEIGHT>
195.262

> <EXACT_MASS>
195.125928791

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
21.82250807046175

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-methoxy-3-[2-(methylamino)propyl]phenol

> <ALOGPS_LOGP>
1.19

> <JCHEM_LOGP>
1.1770018556719024

> <ALOGPS_LOGS>
-2.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.624211395189107

> <JCHEM_PKA_STRONGEST_BASIC>
10.393004718741496

> <JCHEM_POLAR_SURFACE_AREA>
41.49

> <JCHEM_REFRACTIVITY>
56.9239

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.15e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-methoxy-3-[2-(methylamino)propyl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0246807
     RDKit          3D
4-Methoxy-3-[2-(methylamino)propyl]phenol
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.8426   -0.4763   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.6224   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    0.3765    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.0642    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.3583    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.6350    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    1.8756    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.1332   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    3.4028   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    1.0997   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.1729   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.3967   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -1.6691   -0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -2.7310   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.3362   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.4515   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -0.4660   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -1.5903   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    1.3762   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.6300    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.1557    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.0149    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -0.6635    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    1.0340    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    2.7079    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382    3.6045   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    1.2319   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.9565   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -2.6970   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -3.6643   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -2.6798   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  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   3.850   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.000   4.620   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.000   6.160   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6   11                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8                                                            
CONECT   11    5   12                                                       
CONECT   12   11                                                            
CONECT   13    2   14                                                       
CONECT   14   13                                                            
MASTER        0    0    0    0    0    0    0    0   14    0   28    0
END

COMPND    HMDB0246807
HETATM    1  C1  UNL     1       2.843  -0.476  -1.620  1.00  0.00           C  
HETATM    2  N1  UNL     1       1.689  -0.622  -0.720  1.00  0.00           N  
HETATM    3  C2  UNL     1       1.771   0.376   0.338  1.00  0.00           C  
HETATM    4  C3  UNL     1       2.991   0.064   1.172  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.564   0.358   1.184  1.00  0.00           C  
HETATM    6  C5  UNL     1      -0.719   0.635   0.547  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.319   1.876   0.511  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.512   2.133  -0.119  1.00  0.00           C  
HETATM    9  O1  UNL     1      -3.050   3.403  -0.112  1.00  0.00           O  
HETATM   10  C8  UNL     1      -3.133   1.100  -0.743  1.00  0.00           C  
HETATM   11  C9  UNL     1      -2.583  -0.173  -0.743  1.00  0.00           C  
HETATM   12  C10 UNL     1      -1.393  -0.397  -0.106  1.00  0.00           C  
HETATM   13  O2  UNL     1      -0.866  -1.669  -0.113  1.00  0.00           O  
HETATM   14  C11 UNL     1      -1.518  -2.731  -0.753  1.00  0.00           C  
HETATM   15  H1  UNL     1       3.509  -1.336  -1.439  1.00  0.00           H  
HETATM   16  H2  UNL     1       3.388   0.451  -1.349  1.00  0.00           H  
HETATM   17  H3  UNL     1       2.563  -0.466  -2.677  1.00  0.00           H  
HETATM   18  H4  UNL     1       1.770  -1.590  -0.285  1.00  0.00           H  
HETATM   19  H5  UNL     1       1.969   1.376  -0.126  1.00  0.00           H  
HETATM   20  H6  UNL     1       3.079   0.630   2.093  1.00  0.00           H  
HETATM   21  H7  UNL     1       3.930   0.156   0.592  1.00  0.00           H  
HETATM   22  H8  UNL     1       2.878  -1.015   1.459  1.00  0.00           H  
HETATM   23  H9  UNL     1       0.447  -0.663   1.679  1.00  0.00           H  
HETATM   24  H10 UNL     1       0.650   1.034   2.089  1.00  0.00           H  
HETATM   25  H11 UNL     1      -0.841   2.708   1.003  1.00  0.00           H  
HETATM   26  H12 UNL     1      -3.938   3.604  -0.576  1.00  0.00           H  
HETATM   27  H13 UNL     1      -4.079   1.232  -1.263  1.00  0.00           H  
HETATM   28  H14 UNL     1      -3.118  -0.956  -1.260  1.00  0.00           H  
HETATM   29  H15 UNL     1      -2.595  -2.697  -0.490  1.00  0.00           H  
HETATM   30  H16 UNL     1      -1.057  -3.664  -0.339  1.00  0.00           H  
HETATM   31  H17 UNL     1      -1.316  -2.680  -1.833  1.00  0.00           H  
CONECT    1    2   15   16   17
CONECT    2    3   18
CONECT    3    4    5   19
CONECT    4   20   21   22
CONECT    5    6   23   24
CONECT    6    7    7   12
CONECT    7    8   25
CONECT    8    9   10   10
CONECT    9   26
CONECT   10   11   27
CONECT   11   12   12   28
CONECT   12   13
CONECT   13   14
CONECT   14   29   30   31
END

HMDB0246807
     RDKit          3D
4-Methoxy-3-[2-(methylamino)propyl]phenol
 31 31  0  0  0  0  0  0  0  0999 V2000
    2.8426   -0.4763   -1.6201 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6893   -0.6224   -0.7199 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7711    0.3765    0.3376 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9906    0.0642    1.1723 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5640    0.3583    1.1837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7194    0.6350    0.5468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3191    1.8756    0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123    2.1332   -0.1194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0499    3.4028   -0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332    1.0997   -0.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5833   -0.1729   -0.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3934   -0.3967   -0.1058 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8660   -1.6691   -0.1135 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5182   -2.7310   -0.7534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5093   -1.3362   -1.4393 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3877    0.4515   -1.3491 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5628   -0.4660   -2.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7695   -1.5903   -0.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9687    1.3762   -0.1263 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.6300    2.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9303    0.1557    0.5924 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8778   -1.0149    1.4590 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467   -0.6635    1.6791 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6504    1.0340    2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8414    2.7079    1.0026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9382    3.6045   -0.5761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793    1.2319   -1.2629 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1179   -0.9565   -1.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5952   -2.6970   -0.4903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0573   -3.6643   -0.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3159   -2.6798   -1.8332 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  8 10  2  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  1  0
 12  6  1  0
  1 15  1  0
  1 16  1  0
  1 17  1  0
  2 18  1  0
  3 19  1  0
  4 20  1  0
  4 21  1  0
  4 22  1  0
  5 23  1  0
  5 24  1  0
  7 25  1  0
  9 26  1  0
 10 27  1  0
 11 28  1  0
 14 29  1  0
 14 30  1  0
 14 31  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
5-HMP	HMDB

Chemical Formula

C₁₁H₁₇NO₂

Average Molecular Weight

195.262

Monoisotopic Molecular Weight

195.125928791

IUPAC Name

4-methoxy-3-[2-(methylamino)propyl]phenol

Traditional Name

4-methoxy-3-[2-(methylamino)propyl]phenol

CAS Registry Number

Not Available

SMILES

CNC(C)CC1=C(OC)C=CC(O)=C1

InChI Identifier

InChI=1S/C11H17NO2/c1-8(12-2)6-9-7-10(13)4-5-11(9)14-3/h4-5,7-8,12-13H,6H2,1-3H3

InChI Key

MJHSFKIGFVIAFL-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenethylamines

Direct Parent

Amphetamines and derivatives

Alternative Parents

Substituents

Methoxyphenol
Amphetamine or derivatives
4-alkoxyphenol
Phenylpropane
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Alkyl aryl ether
Secondary amine
Ether
Secondary aliphatic amine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen 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)

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	1.19	ALOGPS
logP	1.18	ChemAxon
logS	-2.2	ALOGPS
pKa (Strongest Acidic)	9.62	ChemAxon
pKa (Strongest Basic)	10.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	41.49 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	56.92 m³·mol⁻¹	ChemAxon
Polarizability	21.82 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]+	146.338	30932474
DeepCCS	[M-H]-	142.511	30932474
DeepCCS	[M-2H]-	180.126	30932474
DeepCCS	[M+Na]+	155.665	30932474
AllCCS	[M+H]+	145.1	32859911
AllCCS	[M+H-H2O]+	141.0	32859911
AllCCS	[M+NH4]+	148.9	32859911
AllCCS	[M+Na]+	150.0	32859911
AllCCS	[M-H]-	146.7	32859911
AllCCS	[M+Na-2H]-	147.6	32859911
AllCCS	[M+HCOO]-	148.7	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxy-3-[2-(methylamino)propyl]phenol	CNC(C)CC1=C(OC)C=CC(O)=C1	2485.4	Standard polar	33892256
4-Methoxy-3-[2-(methylamino)propyl]phenol	CNC(C)CC1=C(OC)C=CC(O)=C1	1676.2	Standard non polar	33892256
4-Methoxy-3-[2-(methylamino)propyl]phenol	CNC(C)CC1=C(OC)C=CC(O)=C1	1719.2	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Methoxy-3-[2-(methylamino)propyl]phenol,2TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C	1864.3	Semi standard non polar	33892256
4-Methoxy-3-[2-(methylamino)propyl]phenol,2TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C	1906.7	Standard non polar	33892256
4-Methoxy-3-[2-(methylamino)propyl]phenol,2TMS,isomer #1	COC1=CC=C(O[Si](C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C	2024.5	Standard polar	33892256
4-Methoxy-3-[2-(methylamino)propyl]phenol,2TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C(C)(C)C	2349.0	Semi standard non polar	33892256
4-Methoxy-3-[2-(methylamino)propyl]phenol,2TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C(C)(C)C	2356.7	Standard non polar	33892256
4-Methoxy-3-[2-(methylamino)propyl]phenol,2TBDMS,isomer #1	COC1=CC=C(O[Si](C)(C)C(C)(C)C)C=C1CC(C)N(C)[Si](C)(C)C(C)(C)C	2288.0	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-0a4i-9200000000-7e52898f793c043fa451	2021-09-24	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	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-Methoxy-3-[2-(methylamino)propyl]phenol 10V, Positive-QTOF	splash10-00kk-0900000000-28bee8ce1301099a9cc8	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 20V, Positive-QTOF	splash10-009b-2900000000-b9e3458665360b27b93e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 40V, Positive-QTOF	splash10-0a4i-9600000000-d592f98d4ec7127e1064	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 10V, Negative-QTOF	splash10-0006-0900000000-4cfe826ed63fd4e83438	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 20V, Negative-QTOF	splash10-01ql-0900000000-79e20236893689cacf0d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Methoxy-3-[2-(methylamino)propyl]phenol 40V, Negative-QTOF	splash10-00yl-6900000000-d312cad2b92a75a16bfd	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

155883

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

179091

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-Methoxy-3-[2-(methylamino)propyl]phenol (HMDB0246807)

MOL for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

3D MOL for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

3D SDF for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

3D-SDF for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

PDB for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

3D PDB for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

SMILES for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

INCHI for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

Structure for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

3D Structure for HMDB0246807 (4-Methoxy-3-[2-(methylamino)propyl]phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra