N-(3-hydroxyphenyl)-2-methylpropanamide

• ChemBase ID: 273990
• Molecular Formular: C10H13NO2
• Molecular Mass: 179.21572
• Monoisotopic Mass: 179.09462866
• SMILES: C(=O)(Nc1cc(O)ccc1)C(C)C
• Canonical SMILES: O=C(C(C)C)Nc1cccc(c1)O
• InChI: InChI=1S/C10H13NO2/c1-7(2)10(13)11-8-4-3-5-9(12)6-8/h3-7,12H,1-2H3,(H,11,13)
• InChIKey: RGSXNBKIMXWTIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-hydroxyphenyl)-2-methylpropanamide
• IUPAC Traditional name: N-(3-hydroxyphenyl)-2-methylpropanamide
• Synonyms: N-(3-hydroxyphenyl)-2-methylpropanamide

Database IDs

• MDL Number: MFCD01695805
• PubChem SID: 164329900
• PubChem CID: 99426

CALCULATED PROPERTIES

• Acid pKa: 9.236667
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1508338
• LogD (pH = 7.4): 2.144671
• Log P: 2.150913
• Molar Refractivity: 52.1033 cm^3
• Polarizability: 19.493612 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 1.332

Product Information

• Purity: 95%