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 Phytohub

Food Sources

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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