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

• ChemBase ID: 254374
• Molecular Formular: C6H14N2O
• Molecular Mass: 130.18816
• Monoisotopic Mass: 130.11061308
• SMILES: C(=O)(NC(C)C)CCN
• Canonical SMILES: NCCC(=O)NC(C)C
• InChI: InChI=1S/C6H14N2O/c1-5(2)8-6(9)3-4-7/h5H,3-4,7H2,1-2H3,(H,8,9)
• InChIKey: GAECNGVBKMNHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-(propan-2-yl)propanamide
• IUPAC Traditional name: 3-amino-N-isopropylpropanamide
• Synonyms: 3-amino-N-isopropylpropanamide

Database IDs

• MDL Number: MFCD09036524
• PubChem SID: 164310284
• PubChem CID: 16785935

CALCULATED PROPERTIES

• Acid pKa: 16.30726
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.6544492
• LogD (pH = 7.4): -2.4318955
• Log P: -0.7203464
• Molar Refractivity: 36.5891 cm^3
• Polarizability: 14.517068 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.493

Product Information

• Purity: 95%