2-phenylprop-2-en-1-amine hydrochloride

• ChemBase ID: 259508
• Molecular Formular: C9H12ClN
• Molecular Mass: 169.65128
• Monoisotopic Mass: 169.06582707
• SMILES: C(=C)(c1ccccc1)CN.Cl
• Canonical SMILES: NCC(=C)c1ccccc1.Cl
• InChI: InChI=1S/C9H11N.ClH/c1-8(7-10)9-5-3-2-4-6-9;/h2-6H,1,7,10H2;1H
• InChIKey: LQDTVDGMUWVMQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenylprop-2-en-1-amine hydrochloride
• IUPAC Traditional name: 2-phenylprop-2-en-1-amine hydrochloride
• Synonyms: 2-phenylprop-2-en-1-amine hydrochloride

Database IDs

• MDL Number: MFCD11858076
• PubChem SID: 164315418
• PubChem CID: 13320129

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -1.3264468
• LogD (pH = 7.4): -0.15851925
• Log P: 1.6216896
• Molar Refractivity: 43.4585 cm^3
• Polarizability: 17.2976 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.728

Product Information

• Purity: 95%