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

• ChemBase ID: 49439
• Molecular Formular: C7H17ClN2O
• Molecular Mass: 180.67568
• Monoisotopic Mass: 180.10294085
• SMILES: C(=O)(NC(CC)C)CCN.Cl
• Canonical SMILES: NCCC(=O)NC(CC)C.Cl
• InChI: InChI=1S/C7H16N2O.ClH/c1-3-6(2)9-7(10)4-5-8;/h6H,3-5,8H2,1-2H3,(H,9,10);1H
• InChIKey: DVCMCTCDNXRXFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(butan-2-yl)propanamide hydrochloride
• IUPAC Traditional name: 3-amino-N-(sec-butyl)propanamide hydrochloride
• Synonyms: 3-Amino-N-(sec-butyl)propanamide hydrochloride; 3-amino-N-(butan-2-yl)propanamide hydrochloride

Database IDs

• MDL Number: MFCD12197107
• PubChem SID: 162054202
• PubChem CID: 45791488

CALCULATED PROPERTIES

• Acid pKa: 16.339832
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1319268
• LogD (pH = 7.4): -1.9093732
• Log P: -0.197824
• Molar Refractivity: 41.1131 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.036

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%