precursor

Showing entry for Phenethylamine

Identification

PhytoHub ID
PHUB000780
Name
Phenethylamine
Systematic Name
Not Available
Synonyms
  • 1-Amino-2-phenylethane
  • Aminoethylbenzene (beta-)
  • Benzeneethanamine
  • PEA
CAS Number
Not Available
Average Mass
121.183
Monoisotopic Mass
121.089149358
Chemical Formula
C8H11N
IUPAC Name
2-phenylethan-1-amine
InChI Key
BHHGXPLMPWCGHP-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
SMILES
NCCC1=CC=CC=C1
Structure
Similar Structures

Calculated Properties

Solubility (ALOGPS)
2.19e+00 g/l
LogS (ALOGPS)
-1.74
LogP (ALOGPS)
1.41
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
2
Polar Surface Area
26.02
Refractivity
39.28639999999999
Polarizability
14.346174019011707
Formal Charge
0
Physiological Charge
1
pKa (strongest basic)
9.791742642861854
pKa (strongest acidic)
Not Available
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy as Food Phytochemical

Family
N-containing compounds
Class
Amines
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Benzene and substituted derivatives
Super-class
Benzenoids
Sub-class
Phenethylamines
Direct Parent Name
Phenethylamines
Alternative Parent Names
["2-arylethylamines", "Aralkylamines", "Hydrocarbon derivatives", "Monoalkylamines", "Organopnictogen compounds"]
External Descriptor Annotations
["Biogenic amines", "alkaloid", "aralkylamine", "phenylethylamine"]
Substituent Names
["2-arylethylamine", "Amine", "Aralkylamine", "Aromatic homomonocyclic compound", "Hydrocarbon derivative", "Organic nitrogen compound", "Organonitrogen compound", "Organopnictogen compound", "Phenethylamine", "Primary aliphatic amine", "Primary amine"]

Spectra from Online Resources

Record IDSourceDescriptionView
AU510901MassBankLC-ESI-QTOF Spectrum - 10 eV, unspecifiedView Spectra
JP002932MassBankEI-B Spectrum - -, [M]+*View Spectra
JP005862MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008252MassBankEI-B Spectrum - -, [M]+*View Spectra
JP009400MassBankEI-B Spectrum - -, [M]+*View Spectra
KO003738MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO003739MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO003740MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO003741MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO003742MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
KO003793MassBankLC-ESI-QQ Spectrum - 10 V, unspecifiedView Spectra
KO003794MassBankLC-ESI-QQ Spectrum - 20 V, unspecifiedView Spectra
KO003795MassBankLC-ESI-QQ Spectrum - 30 V, unspecifiedView Spectra
KO003796MassBankLC-ESI-QQ Spectrum - 40 V, unspecifiedView Spectra
KO003797MassBankLC-ESI-QQ Spectrum - 50 V, unspecifiedView Spectra
UF003501MassBankLC-ESI-ITFT Spectrum - 25 % (nominal), unspecifiedView Spectra
UF003502MassBankLC-ESI-ITFT Spectrum - 35 % (nominal), unspecifiedView Spectra
UF003503MassBankLC-ESI-ITFT Spectrum - 45 % (nominal), unspecifiedView Spectra
UF003504MassBankLC-ESI-ITFT Spectrum - 55 % (nominal), unspecifiedView Spectra
UF003505MassBankLC-ESI-ITFT Spectrum - 65 % (nominal), unspecifiedView Spectra
UF003506MassBankLC-ESI-ITFT Spectrum - 30 % (nominal), unspecifiedView Spectra
UF003507MassBankLC-ESI-ITFT Spectrum - 45 % (nominal), unspecifiedView Spectra
UF003508MassBankLC-ESI-ITFT Spectrum - 60 % (nominal), unspecifiedView Spectra
UF003509MassBankLC-ESI-ITFT Spectrum - 75 % (nominal), unspecifiedView Spectra
UF003510MassBankLC-ESI-ITFT Spectrum - 90 % (nominal), unspecifiedView Spectra
UF003511MassBankLC-ESI-ITFT Spectrum - 105 % (nominal), unspecifiedView Spectra
UF003512MassBankLC-ESI-ITFT Spectrum - 120 % (nominal), unspecifiedView Spectra
UF003513MassBankLC-ESI-ITFT Spectrum - 150 % (nominal), unspecifiedView Spectra
UF003514MassBankLC-ESI-ITFT Spectrum - 180 % (nominal), unspecifiedView Spectra

Spectra from Phytohub

Spectrum TypeDescriptionSplash KeyDeposition DateView
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QTOF , positivesplash10-00di-0900000000-95c5a1366bba1014e2aa2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0ab9-0900000000-5ad03d29c0ff6167539c2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-0900000000-1b25fe0d03af3ce715ba2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-056r-7900000000-a6478bab1f5bd04c73292017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9100000000-abdacae4bceb2048614f2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9000000000-d61f8f9b0d593297d0102017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0ab9-0900000000-e3d2be06e661bac2f7392017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0a4i-0900000000-fc4c40ae6333ed1f04f62017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-056r-7900000000-f25cc18055d08500ec9d2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-004i-9100000000-0e8ece94eaa349e6fd212017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - LC-ESI-QQ , positivesplash10-0uk9-2900000000-272fff4a446fcf053de82017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-e833e9ebdd0584ee9cff2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-f51c34f8fd6e67925a522017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-162188a06251a43ccc542017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-162188a06251a43ccc542017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-2a12817c62551d9dee502017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-ac8b555024a8bbc5e78b2017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-926231c14695be35af042017-09-14View Spectrum
LC-MS/MSLC-MS/MS Spectrum - ESI-ITFT , positivesplash10-0a4i-0900000000-c5e8005c53eaf96bc9572017-09-14View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-05fr-0900000000-10a3aff16ce06e5488bb2015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4i-1900000000-c8186da6e772bfd9759c2015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a6r-9500000000-2745e56fb8603507394b2015-05-26View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-0900000000-b746d7d1eb593614d2342015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-1900000000-f4ada8157d6dde8030512015-05-27View Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0ufu-9500000000-54d2d2a1b68d878200b82015-05-27View Spectrum

Food Sources

NameGroup
BananaFruit, Tropical fruits PublicationsShow

Role as Biomarker of intake

No roles as Biomarker of intake found

Metabolism

No metabolism information available

Inter-Individual Variations in Metabolism

No data on inter-individual variations available

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