N-{4-[(2-hydroxycyclohexyl)oxy]phenyl}acetamide

• ChemBase ID: 276542
• Molecular Formular: C14H19NO3
• Molecular Mass: 249.30556
• Monoisotopic Mass: 249.13649347
• SMILES: C(=O)(Nc1ccc(OC2C(O)CCCC2)cc1)C
• Canonical SMILES: CC(=O)Nc1ccc(cc1)OC1CCCCC1O
• InChI: InChI=1S/C14H19NO3/c1-10(16)15-11-6-8-12(9-7-11)18-14-5-3-2-4-13(14)17/h6-9,13-14,17H,2-5H2,1H3,(H,15,16)
• InChIKey: MQZMQRPCNLHVND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{4-[(2-hydroxycyclohexyl)oxy]phenyl}acetamide
• IUPAC Traditional name: N-{4-[(2-hydroxycyclohexyl)oxy]phenyl}acetamide
• Synonyms: N-{4-[(2-hydroxycyclohexyl)oxy]phenyl}acetamide

Database IDs

• MDL Number: MFCD13162210
• PubChem SID: 164332452
• PubChem CID: 13738561

CALCULATED PROPERTIES

• Acid pKa: 14.115419
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7776518
• LogD (pH = 7.4): 1.7776518
• Log P: 1.7776518
• Molar Refractivity: 69.7599 cm^3
• Polarizability: 26.827433 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.765

Product Information

• Purity: 95%