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Record Information
Version5.0
StatusDetected but not Quantified
Creation Date2021-09-11 15:36:37 UTC
Update Date2021-09-26 23:10:53 UTC
HMDB IDHMDB0255768
Secondary Accession NumbersNone
Metabolite Identification
Common NameN-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine
DescriptionN-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine 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 very few articles have been published on N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine. This compound has been identified in human blood as reported by (PMID: 31557052 ). N-[(1r)-1-(3-methoxyphenyl)ethyl]-3-phenylpropan-1-amine is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine 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
SynonymsNot Available
Chemical FormulaC18H23NO
Average Molecular Weight269.388
Monoisotopic Molecular Weight269.177964365
IUPAC Name[1-(3-methoxyphenyl)ethyl](3-phenylpropyl)amine
Traditional Name[1-(3-methoxyphenyl)ethyl](3-phenylpropyl)amine
CAS Registry NumberNot Available
SMILES
COC1=CC=CC(=C1)C(C)NCCCC1=CC=CC=C1
InChI Identifier
InChI=1S/C18H23NO/c1-15(17-11-6-12-18(14-17)20-2)19-13-7-10-16-8-4-3-5-9-16/h3-6,8-9,11-12,14-15,19H,7,10,13H2,1-2H3
InChI KeyWOPAHKKTEVUGOE-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
  • Anisole
  • Phenol ether
  • Methoxybenzene
  • Phenoxy compound
  • Aralkylamine
  • Alkyl aryl ether
  • Secondary amine
  • Ether
  • Secondary aliphatic amine
  • Organic nitrogen compound
  • Amine
  • Organooxygen compound
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxygen compound
  • 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
Predicted Chromatographic Properties
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine GC-MS (Non-derivatized) - 70eV, Positivesplash10-0gy6-4910000000-5084532e4a6d677c9e512021-09-23Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-[(1R)-1-(3-Methoxyphenyl)ethyl]-3-phenylpropan-1-amine 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 ID13537118
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound18357750
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 ]