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

• ChemBase ID: 49858
• Molecular Formular: C16H19ClN2O
• Molecular Mass: 290.78786
• Monoisotopic Mass: 290.11859092
• SMILES: C(=O)(Nc1cc(ccc1)C)C(Cc1ccccc1)N.Cl
• Canonical SMILES: Cc1cccc(c1)NC(=O)C(Cc1ccccc1)N.Cl
• InChI: InChI=1S/C16H18N2O.ClH/c1-12-6-5-9-14(10-12)18-16(19)15(17)11-13-7-3-2-4-8-13;/h2-10,15H,11,17H2,1H3,(H,18,19);1H
• InChIKey: XPVSYSHUPIRBEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562729
• PubChem SID: 162054621
• PubChem CID: 56832201

CALCULATED PROPERTIES

• Acid pKa: 13.375107
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.6366963
• LogD (pH = 7.4): 2.3307657
• Log P: 3.0253384
• Molar Refractivity: 78.4348 cm^3
• Polarizability: 29.961992 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