β-phenylethylamine   

GtoPdb Ligand ID: 2144

Abbreviated name: PEA
Synonyms: β-PEA | 2-phenylethylamine | phenethylamine
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 1
Hydrogen bond donors 1
Rotatable bonds 2
Topological polar surface area 26.02
Molecular weight 121.09
XLogP 1.3
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES NCCc1ccccc1
Isomeric SMILES NCCc1ccccc1
InChI InChI=1S/C8H11N/c9-7-6-8-4-2-1-3-5-8/h1-5H,6-7,9H2
InChI Key BHHGXPLMPWCGHP-UHFFFAOYSA-N
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Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel