N-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]acetamide

• ChemBase ID: 241401
• Molecular Formular: C12H17NO3
• Molecular Mass: 223.26828
• Monoisotopic Mass: 223.12084341
• SMILES: c1(c(cc(NC(=O)C)cc1)OC)C(O)(C)C
• Canonical SMILES: COc1cc(ccc1C(O)(C)C)NC(=O)C
• InChI: InChI=1S/C12H17NO3/c1-8(14)13-9-5-6-10(12(2,3)15)11(7-9)16-4/h5-7,15H,1-4H3,(H,13,14)
• InChIKey: WPZIWMFZIMYNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]acetamide
• IUPAC Traditional name: N-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]acetamide
• Synonyms: N-[4-(2-hydroxypropan-2-yl)-3-methoxyphenyl]acetamide

Database IDs

• MDL Number: MFCD22578473
• PubChem SID: 164297311
• PubChem CID: 59598542

CALCULATED PROPERTIES

• Acid pKa: 13.786096
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9830868
• LogD (pH = 7.4): 0.98308665
• Log P: 0.9830868
• Molar Refractivity: 63.2571 cm^3
• Polarizability: 23.868801 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.906

Product Information

• Purity: 95%