4-bromo-N-(4-methoxy-2-methylphenyl)benzamide

• ChemBase ID: 278649
• Molecular Formular: C15H14BrNO2
• Molecular Mass: 320.18116
• Monoisotopic Mass: 319.02079069
• SMILES: C(=O)(Nc1c(cc(cc1)OC)C)c1ccc(cc1)Br
• Canonical SMILES: COc1ccc(c(c1)C)NC(=O)c1ccc(cc1)Br
• InChI: InChI=1S/C15H14BrNO2/c1-10-9-13(19-2)7-8-14(10)17-15(18)11-3-5-12(16)6-4-11/h3-9H,1-2H3,(H,17,18)
• InChIKey: KTEPEPAJBMRTKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-N-(4-methoxy-2-methylphenyl)benzamide
• IUPAC Traditional name: 4-bromo-N-(4-methoxy-2-methylphenyl)benzamide
• Synonyms: 4-bromo-N-(4-methoxy-2-methylphenyl)benzamide

Database IDs

• MDL Number: MFCD17137041
• PubChem SID: 164334559
• PubChem CID: 54594945

CALCULATED PROPERTIES

• Acid pKa: 12.016979
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1896334
• LogD (pH = 7.4): 4.1896234
• Log P: 4.1896334
• Molar Refractivity: 80.7187 cm^3
• Polarizability: 29.958239 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 166°C
• Hydrophobicity(logP): 3.537

Product Information

• Purity: 95%