N-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)acetamide

• ChemBase ID: 40549
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: C(=O)(Nc1cc(cc(c1)C)C)Cc1ccc(cc1)O
• Canonical SMILES: O=C(Nc1cc(C)cc(c1)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H17NO2/c1-11-7-12(2)9-14(8-11)17-16(19)10-13-3-5-15(18)6-4-13/h3-9,18H,10H2,1-2H3,(H,17,19)
• InChIKey: ZTSYSJBCQOANFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)acetamide
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)acetamide
• Synonyms: N-(3,5-dimethylphenyl)-2-(4-hydroxyphenyl)acetamide; N-(3,5-Dimethylphenyl)-2-(4-hydroxyphenyl)-acetamide

Database IDs

• CAS Number: 131179-77-6
• MDL Number: MFCD03001204
• PubChem SID: 162045312
• PubChem CID: 2763537

CALCULATED PROPERTIES

• Acid pKa: 9.497323
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.7685301
• LogD (pH = 7.4): 3.7651362
• Log P: 3.7685735
• Molar Refractivity: 77.7062 cm^3
• Polarizability: 28.936668 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 176 °C; 173-176°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%