2-amino-N-(propan-2-yl)acetamide

• ChemBase ID: 18706
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(NC(C)C)CN
• Canonical SMILES: NCC(=O)NC(C)C
• InChI: InChI=1S/C5H12N2O/c1-4(2)7-5(8)3-6/h4H,3,6H2,1-2H3,(H,7,8)
• InChIKey: LKCKUYRPMPUHTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-amino-N-isopropylacetamide
• Synonyms: N~1~-isopropylglycinamide; 2-amino-N-isopropylacetamide; 2-Amino-N-isopropyl-acetamide

Database IDs

• CAS Number: 67863-05-2
• MDL Number: MFCD07310996
• PubChem SID: 160982013
• PubChem CID: 533849

CALCULATED PROPERTIES

• Acid pKa: 16.026606
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.4501884
• LogD (pH = 7.4): -1.7669865
• Log P: -0.95735914
• Molar Refractivity: 31.8897 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C
• Hydrophobicity(logP): -0.767

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%