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

• ChemBase ID: 49468
• Molecular Formular: C13H21ClN2O
• Molecular Mass: 256.77164
• Monoisotopic Mass: 256.13424098
• SMILES: C(=O)(NCC(C)C)C(Cc1ccccc1)N.Cl
• Canonical SMILES: NC(C(=O)NCC(C)C)Cc1ccccc1.Cl
• InChI: InChI=1S/C13H20N2O.ClH/c1-10(2)9-15-13(16)12(14)8-11-6-4-3-5-7-11;/h3-7,10,12H,8-9,14H2,1-2H3,(H,15,16);1H
• InChIKey: HDCUXOMTEGBGSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562474
• PubChem SID: 162054231
• PubChem CID: 19797172

CALCULATED PROPERTIES

• Acid pKa: 15.957599
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.65840673
• LogD (pH = 7.4): 1.0353644
• Log P: 1.7386516
• Molar Refractivity: 65.5794 cm^3
• Polarizability: 25.964357 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false