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Showing metabocard for 4-Phenylbutylamine (HMDB0246572)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:35:18 UTC
Update Date2021-09-26 22:55:44 UTC
HMDB IDHMDB0246572
Secondary Accession NumbersNone
Metabolite Identification
Common Name4-Phenylbutylamine
Description4-phenylbutylamine, also known as benzenebutanamine, belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine. Based on a literature review a significant number of articles have been published on 4-phenylbutylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-phenylbutylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Phenylbutylamine 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
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MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0246572 (4-Phenylbutylamine)


  Mrv0541 02231217362D          

 11 11  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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   -2.0625    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   -2.0625    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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  2  0  0  0  0
  7  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
  6 11  1  0  0  0  0
M  END
Download

3D MOL for HMDB0246572 (4-Phenylbutylamine)

HMDB0246572
     RDKit          3D
4-Phenylbutylamine
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.6750    0.5025    1.8471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.5810    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.3053   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.0690   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -1.4472   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -0.5575   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.5659   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    1.4150   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    1.1588   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    0.0245    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.8367    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.9010    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -0.4641    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    1.5668    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -0.2468    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    1.0960   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.4211   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616   -1.7868   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.1695    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.4146   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -2.4943   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    0.7439   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.2860   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    1.8197    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -0.1746    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.7263    1.1333 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
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3D SDF for HMDB0246572 (4-Phenylbutylamine)


  Mrv0541 02231217362D          

 11 11  0  0  0  0            999 V2000
   -2.8579   -1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    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   -2.0625    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   -2.0625    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
    2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  2  0  0  0  0
  7  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
  6 11  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246572

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2

> <INCHI_KEY>
AGNFWIZBEATIAK-UHFFFAOYSA-N

> <FORMULA>
C10H15N

> <MOLECULAR_WEIGHT>
149.2328

> <EXACT_MASS>
149.120449485

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_AVERAGE_POLARIZABILITY>
18.479038912370804

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-phenylbutan-1-amine

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
2.276812787

> <ALOGPS_LOGS>
-2.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.20515804321049

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
48.48840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.32e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-phenylbutylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0246572 (4-Phenylbutylamine)

HMDB0246572
     RDKit          3D
4-Phenylbutylamine
 26 26  0  0  0  0  0  0  0  0999 V2000
    2.6750    0.5025    1.8471 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9024    0.5810    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6532    0.3053   -0.3718 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1746   -1.0690   -0.0462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0799   -1.4472   -0.8005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2153   -0.5575   -0.5248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4098    0.5659   -1.3076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4806    1.4150   -1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3657    1.1588   -0.0295 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1548    0.0245    0.7476 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0902   -0.8367    0.5122 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5172    0.9010    2.3236 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5609   -0.4641    2.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3471    1.5668    0.2055 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6230   -0.2468    0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9145    1.0960   -0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9147    0.4211   -1.4343 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9616   -1.7868   -0.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0155   -1.1695    1.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1913   -1.4146   -1.8890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3741   -2.4943   -0.5901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6989    0.7439   -2.1086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5957    2.2860   -1.6957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1999    1.8197    0.1669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8486   -0.1746    1.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9375   -1.7263    1.1333 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  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11  6  1  0
  1 12  1  0
  1 13  1  0
  2 14  1  0
  2 15  1  0
  3 16  1  0
  3 17  1  0
  4 18  1  0
  4 19  1  0
  5 20  1  0
  5 21  1  0
  7 22  1  0
  8 23  1  0
  9 24  1  0
 10 25  1  0
 11 26  1  0
M  END
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PDB for HMDB0246572 (4-Phenylbutylamine)

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  N   UNK     0      -5.335  -3.080   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      -4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.001  -3.850   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7   11                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10    6                                                       
MASTER        0    0    0    0    0    0    0    0   11    0   22    0
END
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3D PDB for HMDB0246572 (4-Phenylbutylamine)

COMPND    HMDB0246572
HETATM    1  N1  UNL     1       2.675   0.503   1.847  1.00  0.00           N  
HETATM    2  C1  UNL     1       2.902   0.581   0.430  1.00  0.00           C  
HETATM    3  C2  UNL     1       1.653   0.305  -0.372  1.00  0.00           C  
HETATM    4  C3  UNL     1       1.175  -1.069  -0.046  1.00  0.00           C  
HETATM    5  C4  UNL     1      -0.080  -1.447  -0.800  1.00  0.00           C  
HETATM    6  C5  UNL     1      -1.215  -0.557  -0.525  1.00  0.00           C  
HETATM    7  C6  UNL     1      -1.410   0.566  -1.308  1.00  0.00           C  
HETATM    8  C7  UNL     1      -2.481   1.415  -1.056  1.00  0.00           C  
HETATM    9  C8  UNL     1      -3.366   1.159  -0.029  1.00  0.00           C  
HETATM   10  C9  UNL     1      -3.155   0.024   0.748  1.00  0.00           C  
HETATM   11  C10 UNL     1      -2.090  -0.837   0.512  1.00  0.00           C  
HETATM   12  H1  UNL     1       3.517   0.901   2.324  1.00  0.00           H  
HETATM   13  H2  UNL     1       2.561  -0.464   2.207  1.00  0.00           H  
HETATM   14  H3  UNL     1       3.347   1.567   0.205  1.00  0.00           H  
HETATM   15  H4  UNL     1       3.623  -0.247   0.169  1.00  0.00           H  
HETATM   16  H5  UNL     1       0.914   1.096  -0.136  1.00  0.00           H  
HETATM   17  H6  UNL     1       1.915   0.421  -1.434  1.00  0.00           H  
HETATM   18  H7  UNL     1       1.962  -1.787  -0.340  1.00  0.00           H  
HETATM   19  H8  UNL     1       1.015  -1.170   1.037  1.00  0.00           H  
HETATM   20  H9  UNL     1       0.191  -1.415  -1.889  1.00  0.00           H  
HETATM   21  H10 UNL     1      -0.374  -2.494  -0.590  1.00  0.00           H  
HETATM   22  H11 UNL     1      -0.699   0.744  -2.109  1.00  0.00           H  
HETATM   23  H12 UNL     1      -2.596   2.286  -1.696  1.00  0.00           H  
HETATM   24  H13 UNL     1      -4.200   1.820   0.167  1.00  0.00           H  
HETATM   25  H14 UNL     1      -3.849  -0.175   1.551  1.00  0.00           H  
HETATM   26  H15 UNL     1      -1.937  -1.726   1.133  1.00  0.00           H  
CONECT    1    2   12   13
CONECT    2    3   14   15
CONECT    3    4   16   17
CONECT    4    5   18   19
CONECT    5    6   20   21
CONECT    6    7    7   11
CONECT    7    8   22
CONECT    8    9    9   23
CONECT    9   10   24
CONECT   10   11   11   25
CONECT   11   26
END
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SMILES for HMDB0246572 (4-Phenylbutylamine)

NCCCCC1=CC=CC=C1
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INCHI for HMDB0246572 (4-Phenylbutylamine)

InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Amino-4-phenylbutaneChEBI
4-Amino-1-phenylbutaneChEBI
BenzenebutanamineChEBI
4-PBAMeSH
Chemical FormulaC10H15N
Average Molecular Weight149.2328
Monoisotopic Molecular Weight149.120449485
IUPAC Name4-phenylbutan-1-amine
Traditional Name4-phenylbutylamine
CAS Registry NumberNot Available
SMILES
NCCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChI KeyAGNFWIZBEATIAK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylbutylamines. Phenylbutylamines are compounds containing a phenylbutylamine moiety, which consists of a phenyl group substituted at the fourth carbon by an butan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylbutylamines
Direct ParentPhenylbutylamines
Alternative Parents
Substituents
  • Phenylbutylamine
  • Aralkylamine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP2.3ALOGPS
logP2.28ChemAxon
logS-2.5ALOGPS
pKa (Strongest Basic)10.21ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity48.49 m³·mol⁻¹ChemAxon
Polarizability18.48 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+134.5430932474
DeepCCS[M-H]-131.16730932474
DeepCCS[M-2H]-168.50830932474
DeepCCS[M+Na]+143.64730932474
AllCCS[M+H]+133.532859911
AllCCS[M+H-H2O]+129.032859911
AllCCS[M+NH4]+137.732859911
AllCCS[M+Na]+138.932859911
AllCCS[M-H]-137.832859911
AllCCS[M+Na-2H]-139.332859911
AllCCS[M+HCOO]-141.032859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
4-PhenylbutylamineNCCCCC1=CC=CC=C11842.3Standard polar33892256
4-PhenylbutylamineNCCCCC1=CC=CC=C11283.1Standard non polar33892256
4-PhenylbutylamineNCCCCC1=CC=CC=C11285.2Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
4-Phenylbutylamine,1TMS,isomer #1C[Si](C)(C)NCCCCC1=CC=CC=C11511.9Semi standard non polar33892256
4-Phenylbutylamine,1TMS,isomer #1C[Si](C)(C)NCCCCC1=CC=CC=C11481.9Standard non polar33892256
4-Phenylbutylamine,1TMS,isomer #1C[Si](C)(C)NCCCCC1=CC=CC=C11820.7Standard polar33892256
4-Phenylbutylamine,2TMS,isomer #1C[Si](C)(C)N(CCCCC1=CC=CC=C1)[Si](C)(C)C1764.3Semi standard non polar33892256
4-Phenylbutylamine,2TMS,isomer #1C[Si](C)(C)N(CCCCC1=CC=CC=C1)[Si](C)(C)C1722.9Standard non polar33892256
4-Phenylbutylamine,2TMS,isomer #1C[Si](C)(C)N(CCCCC1=CC=CC=C1)[Si](C)(C)C1828.0Standard polar33892256
4-Phenylbutylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCC1=CC=CC=C11762.0Semi standard non polar33892256
4-Phenylbutylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCC1=CC=CC=C11730.1Standard non polar33892256
4-Phenylbutylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCCC1=CC=CC=C11946.7Standard polar33892256
4-Phenylbutylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2167.2Semi standard non polar33892256
4-Phenylbutylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2113.2Standard non polar33892256
4-Phenylbutylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2054.1Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 4-Phenylbutylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-9200000000-330a9d835215677bf9012017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 4-Phenylbutylamine GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 10V, Positive-QTOFsplash10-0ue9-1900000000-407143226f84eb23e5a22017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 20V, Positive-QTOFsplash10-001i-6900000000-40134f5a47ccf067651c2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 40V, Positive-QTOFsplash10-052f-9100000000-240bf8674cd3479cf1492017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 10V, Negative-QTOFsplash10-0002-0900000000-c74a461627b0fac953822017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 20V, Negative-QTOFsplash10-0002-0900000000-04776150f755a6a834cd2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 40V, Negative-QTOFsplash10-00pm-9800000000-2709e0309a086e015b5e2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 10V, Positive-QTOFsplash10-0uec-6900000000-7fd80827c38ef7365ae72021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 20V, Positive-QTOFsplash10-052f-9400000000-b01bb6e36a3aad0a90a82021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 40V, Positive-QTOFsplash10-0006-9200000000-63bb2999b149dbc0b8fc2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 10V, Negative-QTOFsplash10-0002-0900000000-5752a5fb61261e2be13f2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 20V, Negative-QTOFsplash10-0002-0900000000-1b65b36c6666b0d208a22021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 4-Phenylbutylamine 40V, Negative-QTOFsplash10-002f-9000000000-ab957446160bfaf1bfcc2021-10-12Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen Locations
  • Blood
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodDetected but not QuantifiedNot QuantifiedNot SpecifiedNot SpecifiedNormal details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID75107
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound83242
PDB IDNot Available
ChEBI ID44814
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]