2-amino-N-(4-methoxyphenyl)-3-phenylpropanamide hydrochloride

• ChemBase ID: 50038
• Molecular Formular: C16H19ClN2O2
• Molecular Mass: 306.78726
• Monoisotopic Mass: 306.11350554
• SMILES: C(=O)(Nc1ccc(cc1)OC)C(Cc1ccccc1)N.Cl
• Canonical SMILES: COc1ccc(cc1)NC(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C16H18N2O2.ClH/c1-20-14-9-7-13(8-10-14)18-16(19)15(17)11-12-5-3-2-4-6-12;/h2-10,15H,11,17H2,1H3,(H,18,19);1H
• InChIKey: GOGGSQKYOCTTMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(4-methoxyphenyl)-3-phenylpropanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(4-methoxyphenyl)-3-phenylpropanamide hydrochloride
• Synonyms: 2-Amino-N-(4-methoxyphenyl)-3-phenylpropanamide hydrochloride

Database IDs

• MDL Number: MFCD13562846
• PubChem SID: 162054801
• PubChem CID: 56832267

CALCULATED PROPERTIES

• Acid pKa: 13.835301
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.034397982
• LogD (pH = 7.4): 1.6596785
• Log P: 2.3542457
• Molar Refractivity: 79.8568 cm^3
• Polarizability: 30.691828 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false