N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloro-N-methylacetamide

• ChemBase ID: 251462
• Molecular Formular: C12H14BrClN2O2
• Molecular Mass: 333.60876
• Monoisotopic Mass: 331.99271738
• SMILES: C(=O)(Nc1c(cc(cc1)Br)C)CN(C(=O)CCl)C
• Canonical SMILES: ClCC(=O)N(CC(=O)Nc1ccc(cc1C)Br)C
• InChI: InChI=1S/C12H14BrClN2O2/c1-8-5-9(13)3-4-10(8)15-11(17)7-16(2)12(18)6-14/h3-5H,6-7H2,1-2H3,(H,15,17)
• InChIKey: MRQGVQKCKUFPOP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloro-N-methylacetamide
• IUPAC Traditional name: N-{[(4-bromo-2-methylphenyl)carbamoyl]methyl}-2-chloro-N-methylacetamide
• Synonyms: N-{2-[(4-bromo-2-methylphenyl)amino]-2-oxoethyl}-2-chloro-N-methylacetamide

Database IDs

• MDL Number: MFCD09971325
• PubChem SID: 164307372
• PubChem CID: 25323215

CALCULATED PROPERTIES

• Acid pKa: 13.553569
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.148867
• LogD (pH = 7.4): 2.1488667
• Log P: 2.148867
• Molar Refractivity: 76.0384 cm^3
• Polarizability: 28.476063 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.223

Product Information

• Purity: 95%