3-chloro-4-hydroxy-N-methyl-N-(propan-2-yl)benzamide

• ChemBase ID: 243938
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: C(=O)(N(C(C)C)C)c1cc(c(cc1)O)Cl
• Canonical SMILES: CC(N(C(=O)c1ccc(c(c1)Cl)O)C)C
• InChI: InChI=1S/C11H14ClNO2/c1-7(2)13(3)11(15)8-4-5-10(14)9(12)6-8/h4-7,14H,1-3H3
• InChIKey: ULJZIQIJHPQUNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-hydroxy-N-methyl-N-(propan-2-yl)benzamide
• IUPAC Traditional name: 3-chloro-4-hydroxy-N-isopropyl-N-methylbenzamide
• Synonyms: 3-chloro-4-hydroxy-N-methyl-N-(propan-2-yl)benzamide

Database IDs

• MDL Number: MFCD11130821
• PubChem SID: 164299848
• PubChem CID: 28391187

CALCULATED PROPERTIES

• Acid pKa: 6.956267
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3302855
• LogD (pH = 7.4): 1.7768644
• Log P: 2.3451006
• Molar Refractivity: 60.8829 cm^3
• Polarizability: 23.043495 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.828

Product Information

• Purity: 95%