2-amino-N-(butan-2-yl)propanamide hydrochloride

• ChemBase ID: 49437
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(NC(CC)C)C(N)C.Cl
• Canonical SMILES: CCC(NC(=O)C(N)C)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-4-5(2)9-7(10)6(3)8;/h5-6H,4,8H2,1-3H3,(H,9,10);1H
• InChIKey: HMXWTDNBPLITGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(butan-2-yl)propanamide hydrochloride
• IUPAC Traditional name: 2-amino-N-(sec-butyl)propanamide hydrochloride
• Synonyms: 2-Amino-N-(sec-butyl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD13562453
• PubChem SID: 162054200
• PubChem CID: 53409070

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.520218
• LogD (pH = 7.4): -0.89280957
• Log P: 0.13392751
• Molar Refractivity: 40.9076 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 16.061625

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false