2-phenylpropan-1-amine hydrochloride

• ChemBase ID: 288567
• Molecular Formular: C9H14ClN
• Molecular Mass: 171.66716
• Monoisotopic Mass: 171.08147713
• SMILES: CC(c1ccccc1)CN.Cl
• Canonical SMILES: NCC(c1ccccc1)C.Cl
• InChI: InChI=1S/C9H13N.ClH/c1-8(7-10)9-5-3-2-4-6-9;/h2-6,8H,7,10H2,1H3;1H
• InChIKey: HBVYOCJBEXSCQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylpropan-1-amine hydrochloride
• IUPAC Traditional name: β-methylphenethylamine hydrochloride
• Synonyms: 2-Phenylpropan-1-amine hydrochloride

Database IDs

• CAS Number: 20388-87-8
• PubChem SID: 180674098
• PubChem CID: 89332

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.257922
• LogD (pH = 7.4): -0.56309605
• Log P: 1.7526482
• Molar Refractivity: 43.758 cm^3
• Polarizability: 17.363905 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%