1-Phenylethylamine (CED0010598)

Record Information
Version1.0
Creation Date2016-05-25 18:10:52 UTC
Update Date2026-08-24 12:08:17 UTC
Accession NumberCHEM021719
Identification
Common Name1-Phenylethylamine
ClassSmall Molecule
Description
1-Phenylethylamine is an organic nitrogen compound with the chemical formula C8H11N and an average molecular weight of 121.18 g/mol. 1-Phenylethylamine belongs to the amines, a subclass of organonitrogen compounds within the organic compounds. This compound is found in or released from 21 recorded sources across several categories. Within household cleaning and consumer products, it is associated with cigar cigarettes, soap detergents, perfumes within detergents and soaps, non electric simulated smoking devices, other smoking requisites, and two additional sources. It is present in food, food processing and cookware, specifically regarding food preservation, fermentation processes for beer, and the preparation of vinegar, wine, or sparkling wine. In the realm of electrical and electronic equipment, it is linked to electrodes, fixed capacitors and their manufacture, antennas, conductors or conductive bodies characterised by the conductive materials, electrically stimulated smoking devices, and three other sources. Additionally, 1-phenylethylamine is found in drinking water and water supply, as well as in household items such as coins. The recorded route of exposure for this compound is oral.
Contaminant TypeNot Available
Chemical Structure
Synonyms
ValueSource
1-Amino-1-phenylethaneChEBI
1-PhenethylamineChEBI
alpha-AminoethylbenzeneChEBI
alpha-MethylbenzenemethanamineChEBI
alpha-MethylbenzylamineChEBI
alpha-PhenylethylamineChEBI
a-AminoethylbenzeneGenerator
Α-aminoethylbenzeneGenerator
a-MethylbenzenemethanamineGenerator
Α-methylbenzenemethanamineGenerator
a-MethylbenzylamineGenerator
Α-methylbenzylamineGenerator
a-PhenylethylamineGenerator
Α-phenylethylamineGenerator
1-Phenethylamine hydrochlorideMeSH
1-Phenethylamine hydrochloride, (+-)-isomerMeSH
1-Phenethylamine, (+-)-isomerMeSH
1-Phenethylamine, (R)-isomerMeSH
1-Phenethylamine, (S)-isomerMeSH
(1-Aminoethyl)benzeneHMDB
1-FenylethylaminHMDB
1-Phenyl-1-ethanamineHMDB
1-PhenylethanamineHMDB
a-PhenethylamineHMDB
alpha-PhenethylamineHMDB
Sumine 2079HMDB
Chemical FormulaC8H11N
Average Molecular Mass121.180 g/mol
Monoisotopic Mass121.089 g/mol
CAS Registry Number98-84-0
IUPAC Name1-phenylethan-1-amine
Traditional Name(+/-)-α-methylbenzylamine
SMILESCC(N)C1=CC=CC=C1
InChI IdentifierInChI=1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3
InChI KeyRQEUFEKYXDPUSK-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
KingdomOrganic compounds
Super ClassOrganic nitrogen compounds
ClassOrganonitrogen compounds
Sub ClassAmines
Direct ParentAralkylamines
Alternative Parents
Substituents
  • Aralkylamine
  • Benzenoid
  • Monocyclic benzene moiety
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Primary amine
  • Primary aliphatic amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility3.7 g/LALOGPS
logP1.36ALOGPS
logP1.52ChemAxon
logS-1.5ALOGPS
pKa (Strongest Basic)9.73ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity38.95 m³·mol⁻¹ChemAxon
Polarizability14.19 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyDeposition DateView
GC-MSGC-MS Spectrumsplash10-0a4i-0900000000-135bdaa3f3418b359765Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-004i-0900000000-2a4fe768d40a2f4f0d72Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a6r-9700000000-2e29a83dd23d9c59dd09Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-1900000000-f1e9aac2f4bed1fdabacNot AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-0900000000-c24ecc231eb7dac647e5Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-004i-0900000000-18cd62e45ebef721cf15Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-0a4i-0900000000-135bdaa3f3418b359765Not AvailableView Spectrum
GC-MSGC-MS Spectrumsplash10-004i-0900000000-2a4fe768d40a2f4f0d72Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS Spectrumsplash10-0a4i-9800000000-034169b06cf971ea0de8Not AvailableView Spectrum
Predicted GC-MSPredicted GC-MS SpectrumNot AvailableNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-00di-2900000000-3c3e1297242c1758bc62Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-004i-9000000000-8c3a3f7f817d09e21f60Not AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0fb9-9000000000-b504746c5cd545cd988eNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a6r-9700000000-fc38e120d18302f980beNot AvailableView Spectrum
LC-MS/MSLC-MS/MS Spectrumsplash10-0a4i-1900000000-4fdd915024cb2a9a7b77Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-0900000000-c9d262cb8c31aebbb587Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-05fr-1900000000-8d9a32725dd560f52860Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-9700000000-bcd17c3f76f1c2307615Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-0900000000-6f5156a9d2c3dbf44ab9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00di-1900000000-6932727e42783d167646Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fb9-9700000000-9cf44cfe1d047fdb41b1Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-0900000000-fc018ed650092a395b41Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0a4i-3900000000-2aa99a22eb9f39dac2b9Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-0fb9-9100000000-629c5c80f9234239b0e5Not AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00b9-9500000000-78913b21b862b88a1d2cNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-00b9-9800000000-71e91c4128b31c54279fNot AvailableView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrumsplash10-004i-9100000000-68857a4c8c09a31f092aNot AvailableView Spectrum
1D NMR13C NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
1D NMR1H NMR Spectrum (1D, D2O, predicted)Not AvailableNot AvailableView Spectrum
Toxicity Profile
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Toxicity Values
Toxicity ValueUnitValue RangeOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalReference
232.0Log mg/kg[130:410]RatLD50oralpredictedNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
10InsecticidesAgriculture & land managementNot Available
115Drinking waterDrinking water & water supplyNot Available
233BrushesPersonal care & cosmeticsNot Available
506AntennasElectrical & Electronic EquipmentNot Available
511Conductors Or Conductive Bodies Characterised By The Conductive MaterialsElectrical & Electronic EquipmentNot Available
518Electrically Stimulated Smoking DevicesElectrical & Electronic EquipmentNot Available
519ElectrodesElectrical & Electronic EquipmentNot Available
521Fixed Capacitors And Their ManufactureElectrical & Electronic EquipmentNot Available
524Hybrid CapacitorsElectrical & Electronic EquipmentNot Available
530Radio Transmission SystemsElectrical & Electronic EquipmentNot Available
538Thin Magnetic FilmsElectrical & Electronic EquipmentNot Available
544Fermentation Processes For BeerFood, food processing & cookwareNot Available
545Food PreservationFood, food processing & cookwareNot Available
548Preparation Of VinegarFood, food processing & cookwareNot Available
549Preparation Of Wine Or Sparkling WineFood, food processing & cookwareNot Available
556Cigar CigarettesHousehold cleaning & consumer productsNot Available
559Non Electric Simulated Smoking DevicesHousehold cleaning & consumer productsNot Available
560Other Smoking RequisitesHousehold cleaning & consumer productsNot Available
561Perfumes Within Detergents And SoapsHousehold cleaning & consumer productsNot Available
563Soap DetergentsHousehold cleaning & consumer productsNot Available
567Tobacco Product CasesHousehold cleaning & consumer productsNot Available
569Tobacco Smoke FiltersHousehold cleaning & consumer productsNot Available
571CoinsHousehold itemsNot Available
580Manufacture Preparation Of Tobacco ProductsIndustrial manufacturing & chemical processingNot Available
596AcaricidesAgriculture & land managementNot Available
600Herbicides And AlgicidesAgriculture & land managementNot Available
603NematocidesAgriculture & land managementNot Available
604Pest AttractantsAgriculture & land managementNot Available
605Pest RepellantsAgriculture & land managementNot Available
606Plant Growth RegulatorsAgriculture & land managementNot Available
607Rodenticides(1)Agriculture & land managementNot Available
608RodenticidesAgriculture & land managementNot Available
610Aftersun ProductsPersonal care & cosmeticsNot Available
611Anti Perspirants Or Body DeoderantsPersonal care & cosmeticsNot Available
614Essential Oils Or PerfumesPersonal care & cosmeticsNot Available
615Eye Makeup ProductsPersonal care & cosmeticsNot Available
620Card GamesRecreation & sports surfacesNot Available
631Anthraquinone DyesTextiles, leather & furnishingsNot Available
632ApparelTextiles, leather & furnishingsNot Available
642FootwearTextiles, leather & furnishingsNot Available
657Surface Finishing Of LeatherTextiles, leather & furnishingsNot Available
Pathways
0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureSodium-dependent serotonin transporterP31652Rattus norvegicusPredicted (SEA)75.9808
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)221.87
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)168.544
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)175.55
Click to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)153.129
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)136.392
Mandelate racemase structureClick to view 3D structureMandelate racemaseP11444Pseudomonas putidaPredicted (SEA)1.08989
Click to view 3D structureTrace amine-associated receptor 1Q923Y8Mus musculusPredicted (SEA)9.03051
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)148.614
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)421.631
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)301.666
Click to view 3D structureTrace amine-associated receptor 1Q8HZ64Macaca mulattaPredicted (SEA)1.86838
Histone deacetylase 4 structureClick to view 3D structureHistone deacetylase 4P56524HumansPredicted (SEA)135.691
Click to view 3D structureTrace amine-associated receptor 1Q923Y9Rattus norvegicusPredicted (SEA)9.9647
Click to view 3D structureCytochrome P450 2B11P24460Canis lupus familiarisPredicted (SEA)1.40129
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)216.265
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)131.954
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)198.516
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)153.363
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)148.77
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)518.32
Histone deacetylase 1 structureClick to view 3D structureHistone deacetylase 1Q13547HumansPredicted (SEA)577.953
Click to view 3D structureSodium-dependent dopamine transporterP23977Rattus norvegicusPredicted (SEA)30.2055
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)180.065
Trace amine-associated receptor 1 structureClick to view 3D structureTrace amine-associated receptor 1Q96RJ0HumansPredicted (SEA)8.32987
Concentrations
Not Available
External Links
DrugBank IDNot Available
HMDB IDHMDB0002017
FooDB IDFDB022799
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG ID45591
BioCyc IDNot Available
METLIN ID3246
PDB IDNot Available
Wikipedia Link1-Phenylethylamine
Chemspider ID7130
ChEBI ID670
PubChem Compound ID7408
Kegg Compound IDC02455
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=11197147
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=22467646
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24117430
4. Lee, C. C.; Spinks, J. W. T. Rearrangement in the reaction between 2-phenylethylamine-1-C14 and nitrous acid. Canadian Journal of Chemistry (1953), 31 761-7.
5. Lee, C. C.; Spinks, J. W. T. Rearrangement in the reaction between 2-phenylethylamine-1-C14 and nitrous acid. Canadian Journal of Chemistry (1953), 31 761-7.
6. Miura Y: Plasma beta-phenylethylamine in Parkinson's disease. Kurume Med J. 2000;47(4):267-72.
7. Samonina-Kosicka J, Kanska M: Mechanistic studies of reactions catalysed by diamine oxidase using isotope effects. Isotopes Environ Health Stud. 2013;49(3):357-64. doi: 10.1080/10256016.2013.825612.