2-amino-3-methyl-N-phenylbutanamide hydrochloride

• ChemBase ID: 49674
• Molecular Formular: C11H17ClN2O
• Molecular Mass: 228.71848
• Monoisotopic Mass: 228.10294085
• SMILES: C(=O)(Nc1ccccc1)C(N)C(C)C.Cl
• Canonical SMILES: NC(C(=O)Nc1ccccc1)C(C)C.Cl
• InChI: InChI=1S/C11H16N2O.ClH/c1-8(2)10(12)11(14)13-9-6-4-3-5-7-9;/h3-8,10H,12H2,1-2H3,(H,13,14);1H
• InChIKey: PFWNTOZICPWSMJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-3-methyl-N-phenylbutanamide hydrochloride
• IUPAC Traditional name: 2-amino-3-methyl-N-phenylbutanamide hydrochloride
• Synonyms: 2-Amino-3-methyl-N-phenylbutanamide hydrochloride

Database IDs

• MDL Number: MFCD13562610
• PubChem SID: 162054437
• PubChem CID: 53409039

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.8904907
• LogD (pH = 7.4): 0.7474739
• Log P: 1.7430859
• Molar Refractivity: 57.7702 cm^3
• Polarizability: 22.263596 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 13.366052

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false