2-amino-3-methyl-N-(3-methylphenyl)butanamide hydrochloride

• ChemBase ID: 49856
• Molecular Formular: C12H19ClN2O
• Molecular Mass: 242.74506
• Monoisotopic Mass: 242.11859092
• SMILES: C(=O)(Nc1cc(ccc1)C)C(N)C(C)C.Cl
• Canonical SMILES: CC(C(C(=O)Nc1cccc(c1)C)N)C.Cl
• InChI: InChI=1S/C12H18N2O.ClH/c1-8(2)11(13)12(15)14-10-6-4-5-9(3)7-10;/h4-8,11H,13H2,1-3H3,(H,14,15);1H
• InChIKey: ZJKBYYKUIWNDOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562727
• PubChem SID: 162054619
• PubChem CID: 56832199

CALCULATED PROPERTIES

• Acid pKa: 13.3781395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.37706938
• LogD (pH = 7.4): 1.2608955
• Log P: 2.2565072
• Molar Refractivity: 62.8114 cm^3
• Polarizability: 24.029465 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false