Phenethylamine
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
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
External Links
- ChEBI
- 18397
- PubChem
- 1001
- Chemistry Dashboard
- DTXSID5058773
- KNApSAcK
- C00001426
- MetaboLights
- MTBLC18397
- FooDB (Compounds)
- FDB010580
- PeakForestCompound
- 000605
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 ID | Source | Description | View |
---|---|---|---|
AU510901 | MassBank | LC-ESI-QTOF Spectrum - 10 eV, unspecified | View Spectra |
JP002932 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP005862 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP008252 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
JP009400 | MassBank | EI-B Spectrum - -, [M]+* | View Spectra |
KO003738 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
KO003739 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
KO003740 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
KO003741 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
KO003742 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
KO003793 | MassBank | LC-ESI-QQ Spectrum - 10 V, unspecified | View Spectra |
KO003794 | MassBank | LC-ESI-QQ Spectrum - 20 V, unspecified | View Spectra |
KO003795 | MassBank | LC-ESI-QQ Spectrum - 30 V, unspecified | View Spectra |
KO003796 | MassBank | LC-ESI-QQ Spectrum - 40 V, unspecified | View Spectra |
KO003797 | MassBank | LC-ESI-QQ Spectrum - 50 V, unspecified | View Spectra |
UF003501 | MassBank | LC-ESI-ITFT Spectrum - 25 % (nominal), unspecified | View Spectra |
UF003502 | MassBank | LC-ESI-ITFT Spectrum - 35 % (nominal), unspecified | View Spectra |
UF003503 | MassBank | LC-ESI-ITFT Spectrum - 45 % (nominal), unspecified | View Spectra |
UF003504 | MassBank | LC-ESI-ITFT Spectrum - 55 % (nominal), unspecified | View Spectra |
UF003505 | MassBank | LC-ESI-ITFT Spectrum - 65 % (nominal), unspecified | View Spectra |
UF003506 | MassBank | LC-ESI-ITFT Spectrum - 30 % (nominal), unspecified | View Spectra |
UF003507 | MassBank | LC-ESI-ITFT Spectrum - 45 % (nominal), unspecified | View Spectra |
UF003508 | MassBank | LC-ESI-ITFT Spectrum - 60 % (nominal), unspecified | View Spectra |
UF003509 | MassBank | LC-ESI-ITFT Spectrum - 75 % (nominal), unspecified | View Spectra |
UF003510 | MassBank | LC-ESI-ITFT Spectrum - 90 % (nominal), unspecified | View Spectra |
UF003511 | MassBank | LC-ESI-ITFT Spectrum - 105 % (nominal), unspecified | View Spectra |
UF003512 | MassBank | LC-ESI-ITFT Spectrum - 120 % (nominal), unspecified | View Spectra |
UF003513 | MassBank | LC-ESI-ITFT Spectrum - 150 % (nominal), unspecified | View Spectra |
UF003514 | MassBank | LC-ESI-ITFT Spectrum - 180 % (nominal), unspecified | View Spectra |
Food Sources
No food source information available
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