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

• ChemBase ID: 49466
• Molecular Formular: C9H21ClN2O
• Molecular Mass: 208.72884
• Monoisotopic Mass: 208.13424098
• SMILES: C(=O)(NCC(C)C)C(N)C(C)C.Cl
• Canonical SMILES: CC(CNC(=O)C(C(C)C)N)C.Cl
• InChI: InChI=1S/C9H20N2O.ClH/c1-6(2)5-11-9(12)8(10)7(3)4;/h6-8H,5,10H2,1-4H3,(H,11,12);1H
• InChIKey: ZVMPQCWMFHGYEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13562472
• PubChem SID: 162054229
• PubChem CID: 21619088

CALCULATED PROPERTIES

• Acid pKa: 16.21576
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.7531788
• LogD (pH = 7.4): -0.17143922
• Log P: 0.96982056
• Molar Refractivity: 49.956 cm^3
• Polarizability: 20.040365 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