N-(4-hydroxyphenyl)-N,2,2-trimethylpropanamide

• ChemBase ID: 251413
• Molecular Formular: C12H17NO2
• Molecular Mass: 207.26888
• Monoisotopic Mass: 207.12592879
• SMILES: C(=O)(N(c1ccc(cc1)O)C)C(C)(C)C
• Canonical SMILES: CN(C(=O)C(C)(C)C)c1ccc(cc1)O
• InChI: InChI=1S/C12H17NO2/c1-12(2,3)11(15)13(4)9-5-7-10(14)8-6-9/h5-8,14H,1-4H3
• InChIKey: PVSJOQDMFAIKNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-hydroxyphenyl)-N,2,2-trimethylpropanamide
• IUPAC Traditional name: N-(4-hydroxyphenyl)-N,2,2-trimethylpropanamide
• Synonyms: N-(4-hydroxyphenyl)-N,2,2-trimethylpropanamide

Database IDs

• MDL Number: MFCD11167639
• PubChem SID: 164307323
• PubChem CID: 28738938

CALCULATED PROPERTIES

• Acid pKa: 9.419133
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5709414
• LogD (pH = 7.4): 2.5668817
• Log P: 2.5709934
• Molar Refractivity: 59.7202 cm^3
• Polarizability: 23.173857 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 189 - 191°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%