2-hydroxy-5-methyl-N-(2-methylpropyl)benzamide

• ChemBase ID: 262269
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: c1(C(=O)NCC(C)C)c(ccc(c1)C)O
• Canonical SMILES: CC(CNC(=O)c1cc(C)ccc1O)C
• InChI: InChI=1S/C12H17NO2/c1-8(2)7-13-12(15)10-6-9(3)4-5-11(10)14/h4-6,8,14H,7H2,1-3H3,(H,13,15)
• InChIKey: LQFVADKQUZBIRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-methyl-N-(2-methylpropyl)benzamide
• IUPAC Traditional name: 2-hydroxy-5-methyl-N-(2-methylpropyl)benzamide
• Synonyms: 2-hydroxy-5-methyl-N-(2-methylpropyl)benzamide

Database IDs

• MDL Number: MFCD11130699
• PubChem SID: 164318179
• PubChem CID: 28390717

CALCULATED PROPERTIES

• Acid pKa: 8.548424
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.1513352
• LogD (pH = 7.4): 3.1221194
• Log P: 3.1517215
• Molar Refractivity: 60.7994 cm^3
• Polarizability: 22.893776 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 3.439

Product Information

• Purity: 95%