N,3,3-trimethylbutanamide

• ChemBase ID: 85107
• Molecular Formular: C7H15NO
• Molecular Mass: 129.2001
• Monoisotopic Mass: 129.11536411
• SMILES: O=C(CC(C)(C)C)NC
• Canonical SMILES: CNC(=O)CC(C)(C)C
• InChI: InChI=1S/C7H15NO/c1-7(2,3)5-6(9)8-4/h5H2,1-4H3,(H,8,9)
• InChIKey: NUJMTBRJXROCOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,3,3-trimethylbutanamide
• IUPAC Traditional name: N,3,3-trimethylbutanamide
• Synonyms: N1,3,3-trimethylbutanamide

Database IDs

• MDL Number: MFCD00239271
• PubChem SID: 162072223
• PubChem CID: 2795132

CALCULATED PROPERTIES

• Acid pKa: 16.663086
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 0.9255578
• LogD (pH = 7.4): 0.92555845
• Log P: 0.92555845
• Molar Refractivity: 37.6142 cm^3
• Polarizability: 14.829458 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true