3-amino-N-(propan-2-yl)butanamide

• ChemBase ID: 282976
• Molecular Formular: C7H16N2O
• Molecular Mass: 144.21474
• Monoisotopic Mass: 144.12626314
• SMILES: C(=O)(CC(N)C)NC(C)C
• Canonical SMILES: CC(CC(=O)NC(C)C)N
• InChI: InChI=1S/C7H16N2O/c1-5(2)9-7(10)4-6(3)8/h5-6H,4,8H2,1-3H3,(H,9,10)
• InChIKey: UNSMDIXGGXNUNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(propan-2-yl)butanamide
• IUPAC Traditional name: 3-amino-N-isopropylbutanamide
• Synonyms: 3-amino-N-(propan-2-yl)butanamide

Database IDs

• MDL Number: MFCD12160013
• PubChem SID: 180668507
• PubChem CID: 54595576

CALCULATED PROPERTIES

• Acid pKa: 16.345675
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.274939
• LogD (pH = 7.4): -2.22147
• Log P: -0.30377138
• Molar Refractivity: 41.0079 cm^3
• Polarizability: 16.35698 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.184

Product Information

• Purity: 95%