2-bromo-N-(2-hydroxy-5-methylphenyl)-2-methylpropanamide

• ChemBase ID: 62452
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: C(=O)(Nc1c(ccc(c1)C)O)C(Br)(C)C
• Canonical SMILES: Cc1ccc(c(c1)NC(=O)C(Br)(C)C)O
• InChI: InChI=1S/C11H14BrNO2/c1-7-4-5-9(14)8(6-7)13-10(15)11(2,3)12/h4-6,14H,1-3H3,(H,13,15)
• InChIKey: QVSCLVICDTUSDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-(2-hydroxy-5-methylphenyl)-2-methylpropanamide
• IUPAC Traditional name: 2-bromo-N-(2-hydroxy-5-methylphenyl)-2-methylpropanamide
• Synonyms: 2-Bromo-N-(2-hydroxy-5-methyl-phenyl)-2-methyl-propionamide

Database IDs

• MDL Number: MFCD08899608
• PubChem SID: 162028191
• PubChem CID: 18525161

CALCULATED PROPERTIES

• Acid pKa: 9.128524
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1450799
• LogD (pH = 7.4): 3.1371922
• Log P: 3.1451814
• Molar Refractivity: 64.887 cm^3
• Polarizability: 24.005661 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false