2-amino-N-(2-methylphenyl)-3-phenylpropanamide hydrochloride

• ChemBase ID: 49832
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: C(=O)(Nc1c(C)cccc1)C(Cc1ccccc1)N.Cl
• Canonical SMILES: O=C(C(Cc1ccccc1)N)Nc1ccccc1C.Cl
• InChI: InChI=1S/C16H18N2O.ClH/c1-12-7-5-6-10-15(12)18-16(19)14(17)11-13-8-3-2-4-9-13;/h2-10,14H,11,17H2,1H3,(H,18,19);1H
• InChIKey: APKQJKDGWONZAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562710
• PubChem SID: 162054595
• PubChem CID: 56832190

CALCULATED PROPERTIES

• Acid pKa: 13.492324
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.63669896
• LogD (pH = 7.4): 2.330771
• Log P: 3.0253384
• Molar Refractivity: 78.4348 cm^3
• Polarizability: 29.962551 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false