2-bromo-3-methyl-N-(pyridin-3-ylmethyl)butanamide

• ChemBase ID: 264808
• Molecular Formular: C11H15BrN2O
• Molecular Mass: 271.1536
• Monoisotopic Mass: 270.03677511
• SMILES: C(=O)(NCc1cnccc1)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)NCc1cccnc1)Br)C
• InChI: InChI=1S/C11H15BrN2O/c1-8(2)10(12)11(15)14-7-9-4-3-5-13-6-9/h3-6,8,10H,7H2,1-2H3,(H,14,15)
• InChIKey: WBIAUEBLBSRVTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-N-(pyridin-3-ylmethyl)butanamide
• IUPAC Traditional name: 2-bromo-3-methyl-N-(pyridin-3-ylmethyl)butanamide
• Synonyms: 2-bromo-3-methyl-N-(pyridin-3-ylmethyl)butanamide

Database IDs

• MDL Number: MFCD11119124
• PubChem SID: 164320718
• PubChem CID: 43100576

CALCULATED PROPERTIES

• Acid pKa: 12.825686
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8067483
• LogD (pH = 7.4): 1.8782718
• Log P: 1.879287
• Molar Refractivity: 63.0445 cm^3
• Polarizability: 24.394566 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.663

Product Information

• Purity: 95%