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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:32:10 UTC
Update Date2021-09-26 23:10:48 UTC
HMDB IDHMDB0255723
Secondary Accession NumbersNone
Metabolite Identification
Common Name1-Phenyl-2-benzylaminopropane
Descriptionbenzyl(1-phenylpropan-2-yl)amine 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 benzyl(1-phenylpropan-2-yl)amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). 1-phenyl-2-benzylaminopropane is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 1-Phenyl-2-benzylaminopropane 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
Thumb
Synonyms
ValueSource
N-Benzyl-alpha-methylphenethylamineMeSH
Norbenzphetamine hydrochlorideMeSH
Chemical FormulaC16H19N
Average Molecular Weight225.335
Monoisotopic Molecular Weight225.151749616
IUPAC Namebenzyl(1-phenylpropan-2-yl)amine
Traditional Namenorbenzphetamine
CAS Registry NumberNot Available
SMILES
CC(CC1=CC=CC=C1)NCC1=CC=CC=C1
InChI Identifier
InChI=1S/C16H19N/c1-14(12-15-8-4-2-5-9-15)17-13-16-10-6-3-7-11-16/h2-11,14,17H,12-13H2,1H3
InChI KeyJLCDKDGHTWGGQM-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Phenylmethylamine
  • Benzylamine
  • Aralkylamine
  • Secondary amine
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
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
logP3.63ALOGPS
logP3.96ChemAxon
logS-4.9ALOGPS
pKa (Strongest Basic)9.68ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area12.03 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity73.09 m³·mol⁻¹ChemAxon
Polarizability27.3 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+151.05730932474
DeepCCS[M-H]-148.69930932474
DeepCCS[M-2H]-182.3530932474
DeepCCS[M+Na]+157.26730932474
AllCCS[M+H]+156.332859911
AllCCS[M+H-H2O]+152.432859911
AllCCS[M+NH4]+159.932859911
AllCCS[M+Na]+161.032859911
AllCCS[M-H]-159.332859911
AllCCS[M+Na-2H]-159.332859911
AllCCS[M+HCOO]-159.432859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
1-Phenyl-2-benzylaminopropaneCC(CC1=CC=CC=C1)NCC1=CC=CC=C12421.6Standard polar33892256
1-Phenyl-2-benzylaminopropaneCC(CC1=CC=CC=C1)NCC1=CC=CC=C11771.2Standard non polar33892256
1-Phenyl-2-benzylaminopropaneCC(CC1=CC=CC=C1)NCC1=CC=CC=C11804.8Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
1-Phenyl-2-benzylaminopropane,1TMS,isomer #1CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C1885.4Semi standard non polar33892256
1-Phenyl-2-benzylaminopropane,1TMS,isomer #1CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C2049.2Standard non polar33892256
1-Phenyl-2-benzylaminopropane,1TMS,isomer #1CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C2473.1Standard polar33892256
1-Phenyl-2-benzylaminopropane,1TBDMS,isomer #1CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2147.3Semi standard non polar33892256
1-Phenyl-2-benzylaminopropane,1TBDMS,isomer #1CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2292.0Standard non polar33892256
1-Phenyl-2-benzylaminopropane,1TBDMS,isomer #1CC(CC1=CC=CC=C1)N(CC1=CC=CC=C1)[Si](C)(C)C(C)(C)C2568.3Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-2-benzylaminopropane GC-MS (Non-derivatized) - 70eV, Positivesplash10-001l-5910000000-c5093ea01a53a83ae58f2021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - 1-Phenyl-2-benzylaminopropane GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart 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 ID92628
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound102554
PDB IDNot Available
ChEBI IDNot Available
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 ]