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

• ChemBase ID: 261668
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: C(=O)(NC(CC)C)CCN
• Canonical SMILES: NCCC(=O)NC(CC)C
• InChI: InChI=1S/C7H16N2O/c1-3-6(2)9-7(10)4-5-8/h6H,3-5,8H2,1-2H3,(H,9,10)
• InChIKey: UOZOLZSKMCSZIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09731731
• PubChem SID: 164317578
• PubChem CID: 16784988

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

Product Information

• Purity: 95%