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Showing metabocard for 3-Phenylpropylamine (HMDB0245973)

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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-10 23:01:03 UTC
Update Date2021-09-26 22:54:44 UTC
HMDB IDHMDB0245973
Secondary Accession NumbersNone
Metabolite Identification
Common Name3-Phenylpropylamine
Description3-Phenylpropylamine, also known as 3-aminopropylbenzene or benzenepropanamine, belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine. Based on a literature review a significant number of articles have been published on 3-Phenylpropylamine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 3-phenylpropylamine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 3-Phenylpropylamine 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 HMDB0245973 (3-Phenylpropylamine)


  Mrv1572004121615282D          

 10 10  0  0  0  0            999 V2000
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  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
M  END
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3D MOL for HMDB0245973 (3-Phenylpropylamine)

HMDB0245973
     RDKit          3D
3-Phenylpropylamine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7968    0.5079   -1.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.2333   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.2192   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.5264    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.1867    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.8680   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -0.6216   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.3300    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    1.0157    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    0.7579    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671    0.5215   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.3480   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.0466    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.3161   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.0167   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.2990   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -1.6180    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.3721    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -1.6412   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.1644   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    0.5363    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    1.7670    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    1.3084    1.9230 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
Download

3D SDF for HMDB0245973 (3-Phenylpropylamine)


  Mrv1572004121615282D          

 10 10  0  0  0  0            999 V2000
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0716   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3571   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 10  1  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  2  0  0  0  0
  4  9  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
M  END
> <DATABASE_ID>
HMDB0245973

> <DATABASE_NAME>
hmdb

> <SMILES>
NCCCC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2

> <INCHI_KEY>
LYUQWQRTDLVQGA-UHFFFAOYSA-N

> <FORMULA>
C9H13N

> <MOLECULAR_WEIGHT>
135.21

> <EXACT_MASS>
135.104799423

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
16.405651230032703

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phenylpropan-1-amine

> <ALOGPS_LOGP>
1.76

> <JCHEM_LOGP>
1.8322441219999999

> <ALOGPS_LOGS>
-2.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.045717282737854

> <JCHEM_POLAR_SURFACE_AREA>
26.02

> <JCHEM_REFRACTIVITY>
43.8874

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-phenyl propylamine

> <JCHEM_VEBER_RULE>
1

$$$$
Download

3D-SDF for HMDB0245973 (3-Phenylpropylamine)

HMDB0245973
     RDKit          3D
3-Phenylpropylamine
 23 23  0  0  0  0  0  0  0  0999 V2000
   -3.7968    0.5079   -1.0154 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8989   -0.2333   -0.1627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4625    0.2192   -0.3390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5203   -0.5264    0.5255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8802   -0.1867    0.4490 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6591   -0.8680   -0.4710 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0051   -0.6216   -0.6253 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6396    0.3300    0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8822    1.0157    1.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5366    0.7579    1.2051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7671    0.5215   -0.6893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6621    0.3480   -2.0197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2404   -0.0466    0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0226   -1.3161   -0.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2073   -0.0167   -1.4143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4550    1.2990   -0.2583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386   -1.6180    0.3563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8566   -0.3721    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2246   -1.6412   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5915   -1.1644   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7114    0.5363    0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4052    1.7670    1.6637 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9926    1.3084    1.9230 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10  5  1  0
  1 11  1  0
  1 12  1  0
  2 13  1  0
  2 14  1  0
  3 15  1  0
  3 16  1  0
  4 17  1  0
  4 18  1  0
  6 19  1  0
  7 20  1  0
  8 21  1  0
  9 22  1  0
 10 23  1  0
M  END
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PDB for HMDB0245973 (3-Phenylpropylamine)

HEADER    PROTEIN                                 12-APR-16   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-16         0                                  
HETATM    1  C   UNK     0      -0.667   3.080   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.667   1.540   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.667   0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.667  -0.770   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.000  -1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.000  -3.080   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.667  -3.850   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.667  -3.080   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.667  -1.540   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -2.000   3.850   0.000  0.00  0.00           N+0
CONECT    1    2   10                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    4    8                                                       
CONECT   10    1                                                            
MASTER        0    0    0    0    0    0    0    0   10    0   20    0
END
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3D PDB for HMDB0245973 (3-Phenylpropylamine)

COMPND    HMDB0245973
HETATM    1  N1  UNL     1      -3.797   0.508  -1.015  1.00  0.00           N  
HETATM    2  C1  UNL     1      -2.899  -0.233  -0.163  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.463   0.219  -0.339  1.00  0.00           C  
HETATM    4  C3  UNL     1      -0.520  -0.526   0.525  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.880  -0.187   0.449  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.659  -0.868  -0.471  1.00  0.00           C  
HETATM    7  C6  UNL     1       3.005  -0.622  -0.625  1.00  0.00           C  
HETATM    8  C7  UNL     1       3.640   0.330   0.145  1.00  0.00           C  
HETATM    9  C8  UNL     1       2.882   1.016   1.063  1.00  0.00           C  
HETATM   10  C9  UNL     1       1.537   0.758   1.205  1.00  0.00           C  
HETATM   11  H1  UNL     1      -4.767   0.522  -0.689  1.00  0.00           H  
HETATM   12  H2  UNL     1      -3.662   0.348  -2.020  1.00  0.00           H  
HETATM   13  H3  UNL     1      -3.240  -0.047   0.890  1.00  0.00           H  
HETATM   14  H4  UNL     1      -3.023  -1.316  -0.338  1.00  0.00           H  
HETATM   15  H5  UNL     1      -1.207  -0.017  -1.414  1.00  0.00           H  
HETATM   16  H6  UNL     1      -1.455   1.299  -0.258  1.00  0.00           H  
HETATM   17  H7  UNL     1      -0.639  -1.618   0.356  1.00  0.00           H  
HETATM   18  H8  UNL     1      -0.857  -0.372   1.595  1.00  0.00           H  
HETATM   19  H9  UNL     1       1.225  -1.641  -1.121  1.00  0.00           H  
HETATM   20  H10 UNL     1       3.592  -1.164  -1.348  1.00  0.00           H  
HETATM   21  H11 UNL     1       4.711   0.536   0.032  1.00  0.00           H  
HETATM   22  H12 UNL     1       3.405   1.767   1.664  1.00  0.00           H  
HETATM   23  H13 UNL     1       0.993   1.308   1.923  1.00  0.00           H  
CONECT    1    2   11   12
CONECT    2    3   13   14
CONECT    3    4   15   16
CONECT    4    5   17   18
CONECT    5    6    6   10
CONECT    6    7   19
CONECT    7    8    8   20
CONECT    8    9   21
CONECT    9   10   10   22
CONECT   10   23
END
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SMILES for HMDB0245973 (3-Phenylpropylamine)

NCCCC1=CC=CC=C1
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INCHI for HMDB0245973 (3-Phenylpropylamine)

InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
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View in JSmolView Stereo Labels
Synonyms
ValueSource
1-Amino-3-phenylpropaneChEBI
3-AminopropylbenzeneChEBI
3-Phenyl-1-aminopropaneChEBI
3-Phenyl-1-propanamineChEBI
3-Phenyl-1-propylamineChEBI
3-Phenyl-N-propylamineChEBI
3-PhenylpropanamineChEBI
BenzenepropanamineChEBI
gamma-Phenyl-N-propylamineChEBI
gamma-PhenylpropylamineChEBI
HydrocinnamylamineChEBI
g-Phenyl-N-propylamineGenerator
Γ-phenyl-N-propylamineGenerator
g-PhenylpropylamineGenerator
Γ-phenylpropylamineGenerator
3-Phenyl-propylamineHMDB
3-PhenylpropylamineChEMBL
Chemical FormulaC9H13N
Average Molecular Weight135.21
Monoisotopic Molecular Weight135.104799423
IUPAC Name3-phenylpropan-1-amine
Traditional Name3-phenyl propylamine
CAS Registry NumberNot Available
SMILES
NCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C9H13N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8,10H2
InChI KeyLYUQWQRTDLVQGA-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpropylamines. Phenylpropylamines are compounds containing a phenylpropylamine moiety, which consists of a phenyl group substituted at the third carbon by an propan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropylamines
Direct ParentPhenylpropylamines
Alternative Parents
Substituents
  • Phenylpropylamine
  • 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 locationSource
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
logP1.76ALOGPS
logP1.83ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)10.05ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity43.89 m³·mol⁻¹ChemAxon
Polarizability16.41 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]+129.07330932474
DeepCCS[M-H]-126.03430932474
DeepCCS[M-2H]-162.95730932474
DeepCCS[M+Na]+137.87630932474
AllCCS[M+H]+129.632859911
AllCCS[M+H-H2O]+125.032859911
AllCCS[M+NH4]+133.932859911
AllCCS[M+Na]+135.232859911
AllCCS[M-H]-132.432859911
AllCCS[M+Na-2H]-134.132859911
AllCCS[M+HCOO]-136.132859911

Predicted Retention Times

Underivatized

Chromatographic MethodRetention TimeReference
Predicted by Siyang on May 30, 202210.0606 minutes33406817
Predicted by Siyang using ReTip algorithm on June 8, 20225.83 minutes32390414
Fem_Long = Waters ACQUITY UPLC HSS T3 C18 with Water:MeOH and 0.1% Formic Acid912.4 seconds40023050
Fem_Lipids = Ascentis Express C18 with (60:40 water:ACN):(90:10 IPA:ACN) and 10mM NH4COOH + 0.1% Formic Acid335.1 seconds40023050
Life_Old = Waters ACQUITY UPLC BEH C18 with Water:(20:80 acetone:ACN) and 0.1% Formic Acid124.7 seconds40023050
Life_New = RP Waters ACQUITY UPLC HSS T3 C18 with Water:(30:70 MeOH:ACN) and 0.1% Formic Acid201.5 seconds40023050
RIKEN = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid114.7 seconds40023050
Eawag_XBridgeC18 = XBridge C18 3.5u 2.1x50 mm with Water:MeOH and 0.1% Formic Acid309.4 seconds40023050
BfG_NTS_RP1 =Agilent Zorbax Eclipse Plus C18 (2.1 mm x 150 mm, 3.5 um) with Water:ACN and 0.1% Formic Acid346.3 seconds40023050
HILIC_BDD_2 = Merck SeQuant ZIC-HILIC with ACN(0.1% formic acid):water(16 mM ammonium formate)477.9 seconds40023050
UniToyama_Atlantis = RP Waters Atlantis T3 (2.1 x 150 mm, 5 um) with ACN:Water and 0.1% Formic Acid822.1 seconds40023050
BDD_C18 = Hypersil Gold 1.9µm C18 with Water:ACN and 0.1% Formic Acid302.8 seconds40023050
UFZ_Phenomenex = Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex with Water:MeOH and 0.1% Formic Acid868.5 seconds40023050
SNU_RIKEN_POS = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid222.4 seconds40023050
RPMMFDA = Waters ACQUITY UPLC BEH C18 with Water:ACN and 0.1% Formic Acid272.5 seconds40023050
MTBLS87 = Merck SeQuant ZIC-pHILIC column with ACN:Water and :ammonium carbonate480.8 seconds40023050
KI_GIAR_zic_HILIC_pH2_7 = Merck SeQuant ZIC-HILIC with ACN:Water and 0.1% FA355.7 seconds40023050
Meister zic-pHILIC pH9.3 = Merck SeQuant ZIC-pHILIC column with ACN:Water 5mM NH4Ac pH9.3 and 5mM ammonium acetate in water60.4 seconds40023050

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3-PhenylpropylamineNCCCC1=CC=CC=C11730.9Standard polar33892256
3-PhenylpropylamineNCCCC1=CC=CC=C11188.2Standard non polar33892256
3-PhenylpropylamineNCCCC1=CC=CC=C11184.0Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3-Phenylpropylamine,1TMS,isomer #1C[Si](C)(C)NCCCC1=CC=CC=C11416.2Semi standard non polar33892256
3-Phenylpropylamine,1TMS,isomer #1C[Si](C)(C)NCCCC1=CC=CC=C11395.8Standard non polar33892256
3-Phenylpropylamine,1TMS,isomer #1C[Si](C)(C)NCCCC1=CC=CC=C11720.0Standard polar33892256
3-Phenylpropylamine,2TMS,isomer #1C[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C1672.8Semi standard non polar33892256
3-Phenylpropylamine,2TMS,isomer #1C[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C1640.4Standard non polar33892256
3-Phenylpropylamine,2TMS,isomer #1C[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C1734.9Standard polar33892256
3-Phenylpropylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCC1=CC=CC=C11666.2Semi standard non polar33892256
3-Phenylpropylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCC1=CC=CC=C11642.2Standard non polar33892256
3-Phenylpropylamine,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)NCCCC1=CC=CC=C11854.5Standard polar33892256
3-Phenylpropylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2065.6Semi standard non polar33892256
3-Phenylpropylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2039.1Standard non polar33892256
3-Phenylpropylamine,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N(CCCC1=CC=CC=C1)[Si](C)(C)C(C)(C)C1967.2Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropylamine GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-9100000000-dcdd82c8b0f8cf3506f62017-08-28Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 3-Phenylpropylamine 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 - 3-Phenylpropylamine 10V, Positive-QTOFsplash10-00kr-0900000000-1b834d67f2350b15f5632017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 20V, Positive-QTOFsplash10-014i-3900000000-4dbcd9ef0aa04c1380522017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 40V, Positive-QTOFsplash10-0006-9200000000-9cc55eafcb974f86dbab2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 10V, Negative-QTOFsplash10-001i-0900000000-b3e51708d0f21d26c4642017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 20V, Negative-QTOFsplash10-001i-0900000000-ebaaf0974d074450a0f42017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 40V, Negative-QTOFsplash10-016u-9700000000-907fbb68be2c0b2ee17b2017-07-26Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 10V, Positive-QTOFsplash10-014l-4900000000-ded57d221b09a1a26b102021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 20V, Positive-QTOFsplash10-00kf-9400000000-c5cd5b834dfc0df406aa2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 40V, Positive-QTOFsplash10-0006-9000000000-fe8870f59b597fa199b42021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 10V, Negative-QTOFsplash10-001i-0900000000-4cd0d6803306f5174da52021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 20V, Negative-QTOFsplash10-001i-0900000000-9c711dbc8a4cb6350c9c2021-10-12Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3-Phenylpropylamine 40V, Negative-QTOFsplash10-004l-9000000000-9ecb106129223d7194132021-10-12Wishart 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 IDDB04410
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID15427
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPhenethylamine
METLIN IDNot Available
PubChem Compound16259
PDB IDNot Available
ChEBI ID45017
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 ]