2-bromo-3-methyl-N-(quinolin-5-yl)butanamide

• ChemBase ID: 254261
• Molecular Formular: C14H15BrN2O
• Molecular Mass: 307.1857
• Monoisotopic Mass: 306.03677511
• SMILES: C(=O)(Nc1c2c(nccc2)ccc1)C(Br)C(C)C
• Canonical SMILES: CC(C(C(=O)Nc1cccc2c1cccn2)Br)C
• InChI: InChI=1S/C14H15BrN2O/c1-9(2)13(15)14(18)17-12-7-3-6-11-10(12)5-4-8-16-11/h3-9,13H,1-2H3,(H,17,18)
• InChIKey: UELVPHJPDIYPHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-3-methyl-N-(quinolin-5-yl)butanamide
• IUPAC Traditional name: 2-bromo-3-methyl-N-(quinolin-5-yl)butanamide
• Synonyms: 2-bromo-3-methyl-N-(quinolin-5-yl)butanamide

Database IDs

• MDL Number: MFCD09941692
• PubChem SID: 164310171
• PubChem CID: 24702523

CALCULATED PROPERTIES

• Acid pKa: 12.814325
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.5243077
• LogD (pH = 7.4): 3.5474043
• Log P: 3.5477095
• Molar Refractivity: 76.0685 cm^3
• Polarizability: 29.938753 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.879

Product Information

• Purity: 95%