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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 22:50:23 UTC

Update Date

2021-09-26 22:54:28 UTC

HMDB ID

HMDB0245787

Secondary Accession Numbers

None

Metabolite Identification

Common Name

3-(Dibutylamino)phenol

Description

3-(Dibutylamino)phenol belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group. Based on a literature review very few articles have been published on 3-(Dibutylamino)phenol. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-(dibutylamino)phenol is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-(Dibutylamino)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

HMDB0245787
     RDKit          3D
3-(Dibutylamino)phenol
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.1509   -1.3486    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.7270    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -1.7811   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -1.2140   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -0.5898   -0.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.4758    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.8890    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -0.2137    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -1.1731   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.8211   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.6187    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.9989    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    3.6095   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    2.8369   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    3.4485   -2.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.4432   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.6760    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.5202    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -2.1332    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -0.3367    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.1094   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -2.1416   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -2.5978    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -0.4773   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -1.9888   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.2458    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -2.0842    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -1.7231    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -0.1853    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.7074    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.0662    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -0.5612   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -1.6948   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -1.8832    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    1.1653    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    3.5848    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    4.6973   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    3.6623   -2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.8920   -2.2958 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
M  END


  Mrv1652309112100502D          

 16 16  0  0  0  0            999 V2000
   -2.1434   -1.2375    0.0000 C   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
   -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
    0.7145   -1.2375    0.0000 N   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
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    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
    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    1.2375    0.0000 O   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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5 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
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0245787

> <DATABASE_NAME>
hmdb

> <SMILES>
CCCCN(CCCC)C1=CC(O)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H23NO/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13/h7-9,12,16H,3-6,10-11H2,1-2H3

> <INCHI_KEY>
KHSTZMGCKHBFJX-UHFFFAOYSA-N

> <FORMULA>
C14H23NO

> <MOLECULAR_WEIGHT>
221.344

> <EXACT_MASS>
221.177964365

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.35997739498584

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-(dibutylamino)phenol

> <ALOGPS_LOGP>
4.80

> <JCHEM_LOGP>
4.425522382333334

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.772816746444489

> <JCHEM_PKA_STRONGEST_BASIC>
5.1967138643185224

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
70.21470000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.53e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(dibutylamino)phenol

> <JCHEM_VEBER_RULE>
1

$$$$

HMDB0245787
     RDKit          3D
3-(Dibutylamino)phenol
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.1509   -1.3486    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.7270    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -1.7811   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -1.2140   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -0.5898   -0.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.4758    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.8890    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -0.2137    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -1.1731   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.8211   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.6187    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.9989    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    3.6095   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    2.8369   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    3.4485   -2.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.4432   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.6760    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.5202    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -2.1332    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -0.3367    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.1094   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -2.1416   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -2.5978    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -0.4773   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -1.9888   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.2458    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -2.0842    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -1.7231    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -0.1853    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.7074    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.0662    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -0.5612   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -1.6948   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -1.8832    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    1.1653    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    3.5848    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    4.6973   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    3.6623   -2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.8920   -2.2958 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  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      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334  -2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   10                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8                                                            
CONECT   10    5   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   16                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   12                                                            
MASTER        0    0    0    0    0    0    0    0   16    0   32    0
END

COMPND    HMDB0245787
HETATM    1  C1  UNL     1       4.151  -1.349   1.091  1.00  0.00           C  
HETATM    2  C2  UNL     1       2.952  -0.727   0.412  1.00  0.00           C  
HETATM    3  C3  UNL     1       2.180  -1.781  -0.361  1.00  0.00           C  
HETATM    4  C4  UNL     1       0.993  -1.214  -1.062  1.00  0.00           C  
HETATM    5  N1  UNL     1       0.018  -0.590  -0.147  1.00  0.00           N  
HETATM    6  C5  UNL     1      -0.685  -1.476   0.717  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.722  -0.889   1.600  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.869  -0.214   0.893  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.622  -1.173  -0.007  1.00  0.00           C  
HETATM   10  C9  UNL     1      -0.098   0.821  -0.217  1.00  0.00           C  
HETATM   11  C10 UNL     1       0.184   1.619   0.865  1.00  0.00           C  
HETATM   12  C11 UNL     1       0.092   2.999   0.829  1.00  0.00           C  
HETATM   13  C12 UNL     1      -0.300   3.609  -0.341  1.00  0.00           C  
HETATM   14  C13 UNL     1      -0.597   2.837  -1.470  1.00  0.00           C  
HETATM   15  O1  UNL     1      -0.985   3.448  -2.631  1.00  0.00           O  
HETATM   16  C14 UNL     1      -0.489   1.443  -1.384  1.00  0.00           C  
HETATM   17  H1  UNL     1       4.901  -1.676   0.322  1.00  0.00           H  
HETATM   18  H2  UNL     1       4.630  -0.520   1.676  1.00  0.00           H  
HETATM   19  H3  UNL     1       3.899  -2.133   1.806  1.00  0.00           H  
HETATM   20  H4  UNL     1       2.307  -0.337   1.242  1.00  0.00           H  
HETATM   21  H5  UNL     1       3.269   0.109  -0.205  1.00  0.00           H  
HETATM   22  H6  UNL     1       2.887  -2.142  -1.146  1.00  0.00           H  
HETATM   23  H7  UNL     1       1.870  -2.598   0.319  1.00  0.00           H  
HETATM   24  H8  UNL     1       1.356  -0.477  -1.816  1.00  0.00           H  
HETATM   25  H9  UNL     1       0.449  -1.989  -1.656  1.00  0.00           H  
HETATM   26  H10 UNL     1      -1.208  -2.246   0.069  1.00  0.00           H  
HETATM   27  H11 UNL     1       0.030  -2.084   1.312  1.00  0.00           H  
HETATM   28  H12 UNL     1      -2.194  -1.723   2.207  1.00  0.00           H  
HETATM   29  H13 UNL     1      -1.356  -0.185   2.376  1.00  0.00           H  
HETATM   30  H14 UNL     1      -2.617   0.707   0.366  1.00  0.00           H  
HETATM   31  H15 UNL     1      -3.597   0.066   1.710  1.00  0.00           H  
HETATM   32  H16 UNL     1      -4.356  -0.561  -0.605  1.00  0.00           H  
HETATM   33  H17 UNL     1      -2.986  -1.695  -0.730  1.00  0.00           H  
HETATM   34  H18 UNL     1      -4.249  -1.883   0.568  1.00  0.00           H  
HETATM   35  H19 UNL     1       0.496   1.165   1.785  1.00  0.00           H  
HETATM   36  H20 UNL     1       0.321   3.585   1.708  1.00  0.00           H  
HETATM   37  H21 UNL     1      -0.377   4.697  -0.375  1.00  0.00           H  
HETATM   38  H22 UNL     1      -1.948   3.662  -2.883  1.00  0.00           H  
HETATM   39  H23 UNL     1      -0.732   0.892  -2.296  1.00  0.00           H  
CONECT    1    2   17   18   19
CONECT    2    3   20   21
CONECT    3    4   22   23
CONECT    4    5   24   25
CONECT    5    6   10
CONECT    6    7   26   27
CONECT    7    8   28   29
CONECT    8    9   30   31
CONECT    9   32   33   34
CONECT   10   11   11   16
CONECT   11   12   35
CONECT   12   13   13   36
CONECT   13   14   37
CONECT   14   15   16   16
CONECT   15   38
CONECT   16   39
END

HMDB0245787
     RDKit          3D
3-(Dibutylamino)phenol
 39 39  0  0  0  0  0  0  0  0999 V2000
    4.1509   -1.3486    1.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.7270    0.4123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1798   -1.7811   -0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9927   -1.2140   -1.0623 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0177   -0.5898   -0.1474 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.4758    0.7167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7223   -0.8890    1.6001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8686   -0.2137    0.8925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -1.1731   -0.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0980    0.8211   -0.2167 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1845    1.6187    0.8654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0919    2.9989    0.8287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998    3.6095   -0.3406 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5974    2.8369   -1.4700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9852    3.4485   -2.6313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4892    1.4432   -1.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9014   -1.6760    0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304   -0.5202    1.6761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8995   -2.1332    1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3065   -0.3367    1.2415 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2692    0.1094   -0.2045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8870   -2.1416   -1.1459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8700   -2.5978    0.3185 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3558   -0.4773   -1.8160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4495   -1.9888   -1.6558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -2.2458    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -2.0842    1.3115 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1936   -1.7231    2.2072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3563   -0.1853    2.3761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6171    0.7074    0.3658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5966    0.0662    1.7100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3564   -0.5612   -0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9855   -1.6948   -0.7301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2490   -1.8832    0.5677 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4958    1.1653    1.7849 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3214    3.5848    1.7075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3765    4.6973   -0.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9477    3.6623   -2.8827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7318    0.8920   -2.2958 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  5 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 14 16  2  0
 16 10  1  0
  1 17  1  0
  1 18  1  0
  1 19  1  0
  2 20  1  0
  2 21  1  0
  3 22  1  0
  3 23  1  0
  4 24  1  0
  4 25  1  0
  6 26  1  0
  6 27  1  0
  7 28  1  0
  7 29  1  0
  8 30  1  0
  8 31  1  0
  9 32  1  0
  9 33  1  0
  9 34  1  0
 11 35  1  0
 12 36  1  0
 13 37  1  0
 15 38  1  0
 16 39  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₁₄H₂₃NO

Average Molecular Weight

221.344

Monoisotopic Molecular Weight

221.177964365

IUPAC Name

3-(dibutylamino)phenol

Traditional Name

3-(dibutylamino)phenol

CAS Registry Number

Not Available

SMILES

CCCCN(CCCC)C1=CC(O)=CC=C1

InChI Identifier

InChI=1S/C14H23NO/c1-3-5-10-15(11-6-4-2)13-8-7-9-14(16)12-13/h7-9,12,16H,3-6,10-11H2,1-2H3

InChI Key

KHSTZMGCKHBFJX-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.

Kingdom

Organic compounds

Super Class

Organic nitrogen compounds

Class

Organonitrogen compounds

Sub Class

Amines

Direct Parent

Dialkylarylamines

Alternative Parents

Substituents

M-aminophenol
Aniline or substituted anilines
Dialkylarylamine
Aminophenol
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Monocyclic benzene moiety
Organic oxygen compound
Organopnictogen compound
Hydrocarbon derivative
Organooxygen compound
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	4.8	ALOGPS
logP	4.43	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	9.77	ChemAxon
pKa (Strongest Basic)	5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	23.47 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	70.21 m³·mol⁻¹	ChemAxon
Polarizability	27.36 Å³	ChemAxon
Number of Rings	1	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]+	155.864	30932474
DeepCCS	[M-H]-	152.248	30932474
DeepCCS	[M-2H]-	189.146	30932474
DeepCCS	[M+Na]+	164.81	30932474
AllCCS	[M+H]+	154.8	32859911
AllCCS	[M+H-H2O]+	151.2	32859911
AllCCS	[M+NH4]+	158.2	32859911
AllCCS	[M+Na]+	159.2	32859911
AllCCS	[M-H]-	155.4	32859911
AllCCS	[M+Na-2H]-	156.2	32859911
AllCCS	[M+HCOO]-	157.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
3-(Dibutylamino)phenol	CCCCN(CCCC)C1=CC(O)=CC=C1	2757.7	Standard polar	33892256
3-(Dibutylamino)phenol	CCCCN(CCCC)C1=CC(O)=CC=C1	1842.2	Standard non polar	33892256
3-(Dibutylamino)phenol	CCCCN(CCCC)C1=CC(O)=CC=C1	1828.8	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 - 3-(Dibutylamino)phenol GC-MS (Non-derivatized) - 70eV, Positive	splash10-004i-4910000000-be636e9eefad4ae00eb9	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Dibutylamino)phenol GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Dibutylamino)phenol GC-MS (TMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 3-(Dibutylamino)phenol GC-MS (TBDMS_1_1) - 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 - 3-(Dibutylamino)phenol 10V, Positive-QTOF	splash10-00di-0290000000-c51bff783c6bc1d5f5d9	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Dibutylamino)phenol 20V, Positive-QTOF	splash10-00di-3690000000-98af8f7b6d341cb8128d	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Dibutylamino)phenol 40V, Positive-QTOF	splash10-0595-9500000000-811ff2a1e2337f1fd524	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Dibutylamino)phenol 10V, Negative-QTOF	splash10-00di-0190000000-211c0f1bf8a39ed73d3e	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Dibutylamino)phenol 20V, Negative-QTOF	splash10-074i-0940000000-a26ab3b83ee6fb744279	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 3-(Dibutylamino)phenol 40V, Negative-QTOF	splash10-01b9-8900000000-4d8f0d808066290c6879	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

522674

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

601234

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 3-(Dibutylamino)phenol (HMDB0245787)

MOL for HMDB0245787 (3-(Dibutylamino)phenol)

3D MOL for HMDB0245787 (3-(Dibutylamino)phenol)

3D SDF for HMDB0245787 (3-(Dibutylamino)phenol)

3D-SDF for HMDB0245787 (3-(Dibutylamino)phenol)

PDB for HMDB0245787 (3-(Dibutylamino)phenol)

3D PDB for HMDB0245787 (3-(Dibutylamino)phenol)

SMILES for HMDB0245787 (3-(Dibutylamino)phenol)

INCHI for HMDB0245787 (3-(Dibutylamino)phenol)

Structure for HMDB0245787 (3-(Dibutylamino)phenol)

3D Structure for HMDB0245787 (3-(Dibutylamino)phenol)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

GC-MS Spectra

MS/MS Spectra