3-amino-N-(4-chlorophenyl)propanamide hydrochloride

• ChemBase ID: 124157
• Molecular Formular: C9H12Cl2N2O
• Molecular Mass: 235.11038
• Monoisotopic Mass: 234.03266837
• SMILES: C(=O)(Nc1ccc(Cl)cc1)CCN.Cl
• Canonical SMILES: NCCC(=O)Nc1ccc(cc1)Cl.Cl
• InChI: InChI=1S/C9H11ClN2O.ClH/c10-7-1-3-8(4-2-7)12-9(13)5-6-11;/h1-4H,5-6,11H2,(H,12,13);1H
• InChIKey: GNBWWTPFIYEPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(4-chlorophenyl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(4-chlorophenyl)propanamide hydrochloride
• Synonyms: 3-amino-N-(4-chlorophenyl)propanamide hydrochloride

Database IDs

• PubChem SID: 162218510
• PubChem CID: 51051956

CALCULATED PROPERTIES

• Acid pKa: 14.085593
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.8061414
• LogD (pH = 7.4): -0.5833094
• Log P: 1.1278838
• Molar Refractivity: 53.7849 cm^3
• Polarizability: 20.445631 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl