3-methyl-2-(pyridin-3-yl)butanamide

• ChemBase ID: 235007
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: C(=O)(C(c1cnccc1)C(C)C)N
• Canonical SMILES: CC(C(c1cccnc1)C(=O)N)C
• InChI: InChI=1S/C10H14N2O/c1-7(2)9(10(11)13)8-4-3-5-12-6-8/h3-7,9H,1-2H3,(H2,11,13)
• InChIKey: HLXRHHIXRMLVKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-(pyridin-3-yl)butanamide
• IUPAC Traditional name: 3-methyl-2-(pyridin-3-yl)butanamide
• Synonyms: 3-methyl-2-(pyridin-3-yl)butanamide

Database IDs

• MDL Number: MFCD22056355
• PubChem SID: 164290917
• PubChem CID: 71755409

CALCULATED PROPERTIES

• Acid pKa: 15.998686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.78428906
• LogD (pH = 7.4): 0.85987514
• Log P: 0.8609531
• Molar Refractivity: 50.755 cm^3
• Polarizability: 19.83954 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 176 - 178°C
• Hydrophobicity(logP): 0.194

Product Information

• Purity: 95%