3-bromo-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide

• ChemBase ID: 16542
• Molecular Formular: C15H15BrN2O
• Molecular Mass: 319.1964
• Monoisotopic Mass: 318.03677511
• SMILES: c1(Cc2ccncc2)ccc(cc1)NC(=O)CCBr
• Canonical SMILES: BrCCC(=O)Nc1ccc(cc1)Cc1ccncc1
• InChI: InChI=1S/C15H15BrN2O/c16-8-5-15(19)18-14-3-1-12(2-4-14)11-13-6-9-17-10-7-13/h1-4,6-7,9-10H,5,8,11H2,(H,18,19)
• InChIKey: AJVXTGSVWABGFN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
• IUPAC Traditional name: 3-bromo-N-[4-(pyridin-4-ylmethyl)phenyl]propanamide
• Synonyms: 3-Bromo-N-(4-pyridin-4-ylmethyl-phenyl)-propionamide

Database IDs

• MDL Number: MFCD07186310
• PubChem SID: 160979849
• PubChem CID: 3141843

CALCULATED PROPERTIES

• Acid pKa: 14.356592
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.852047
• LogD (pH = 7.4): 3.0416768
• Log P: 3.0449295
• Molar Refractivity: 80.9374 cm^3
• Polarizability: 30.137371 Å^3
• Polar Surface Area: 41.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false