Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001783

Phytochemical name: Phenethylamine

Synonymous chemical names:
β-phenylethylamine, phenethylamine, beta-phenethylamine

External chemical identifiers:
CID:CID_1001, ChEMBL:CHEMBL610, ChEBI:CHEBI:18397, ZINC:ZINC000006579654, FDASRS:327C7L2BXQ, SureChEMBL:SCHEMBL968, MolPort-000-871-498

---

Chemical structure information

SMILES:
NCCc1ccccc1

InChI:
InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2

InChIKey:
BHHGXPLMPWCGHP-UHFFFAOYSA-N

DeepSMILES:
NCCcccccc6

Functional groups:
CN

Link to spectral information:
MSBNK-Keio_Univ-KO003797, MSBNK-Keio_Univ-KO003796, MSBNK-Keio_Univ-KO003795, MSBNK-Keio_Univ-KO003794, MSBNK-Keio_Univ-KO003793, MSBNK-Keio_Univ-KO003742, MSBNK-Keio_Univ-KO003741, MSBNK-Keio_Univ-KO003739, MSBNK-Keio_Univ-KO003738, MSBNK-Fac_Eng_Univ_Tokyo-JP008252, MSBNK-Athens_Univ-AU510909, MSBNK-Athens_Univ-AU510908, MSBNK-Athens_Univ-AU510901, MSBNK-Keio_Univ-KO003740

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

---

Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenethylamines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenylethylamines

NP-Likeness score: 0.109

---

Chemical structure download