2-(methylamino)butanamide

• ChemBase ID: 60636
• Molecular Formular: C5H12N2O
• Molecular Mass: 116.16158
• Monoisotopic Mass: 116.09496301
• SMILES: C(=O)(C(NC)CC)N
• Canonical SMILES: CCC(C(=O)N)NC
• InChI: InChI=1S/C5H12N2O/c1-3-4(7-2)5(6)8/h4,7H,3H2,1-2H3,(H2,6,8)
• InChIKey: BKAZZDOUYHGNDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)butanamide
• IUPAC Traditional name: 2-(methylamino)butanamide
• Synonyms: 2-(Methylamino)butanamide

Database IDs

• CAS Number: 1218229-30-1
• MDL Number: MFCD12151260
• PubChem SID: 162026377
• PubChem CID: 51072179

CALCULATED PROPERTIES

• Acid pKa: 16.634155
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.49655
• LogD (pH = 7.4): -2.0724127
• Log P: -0.43055114
• Molar Refractivity: 31.6181 cm^3
• Polarizability: 12.678941 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false