2-bromo-N-[2-hydroxy-3-(propan-2-yl)phenyl]-3-methylbutanamide

• ChemBase ID: 82803
• Molecular Formular: C14H20BrNO2
• Molecular Mass: 314.2181
• Monoisotopic Mass: 313.06774089
• SMILES: N(c1cccc(c1O)C(C)C)C(=O)C(Br)C(C)C
• Canonical SMILES: BrC(C(=O)Nc1cccc(c1O)C(C)C)C(C)C
• InChI: InChI=1S/C14H20BrNO2/c1-8(2)10-6-5-7-11(13(10)17)16-14(18)12(15)9(3)4/h5-9,12,17H,1-4H3,(H,16,18)
• InChIKey: NSFQPBFEANXFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-N-[2-hydroxy-3-(propan-2-yl)phenyl]-3-methylbutanamide
• IUPAC Traditional name: 2-bromo-N-(2-hydroxy-3-isopropylphenyl)-3-methylbutanamide
• Synonyms: N1-(2-hydroxy-3-isopropylphenyl)-2-bromo-3-methylbutanamide

Database IDs

• MDL Number: MFCD00178214
• PubChem SID: 162069922
• PubChem CID: 2779118

CALCULATED PROPERTIES

• Acid pKa: 9.277519
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.3314266
• LogD (pH = 7.4): 4.3258147
• Log P: 4.3314986
• Molar Refractivity: 78.3189 cm^3
• Polarizability: 29.463087 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true