N-(5-amino-2-hydroxyphenyl)cyclohexanecarboxamide

• ChemBase ID: 125001
• Molecular Formular: C13H18N2O2
• Molecular Mass: 234.29422
• Monoisotopic Mass: 234.13682783
• SMILES: C(=O)(Nc1cc(N)ccc1O)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1cc(N)ccc1O
• InChI: InChI=1S/C13H18N2O2/c14-10-6-7-12(16)11(8-10)15-13(17)9-4-2-1-3-5-9/h6-9,16H,1-5,14H2,(H,15,17)
• InChIKey: WPKYEIQTHCNOBB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-hydroxyphenyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(5-amino-2-hydroxyphenyl)cyclohexanecarboxamide
• Synonyms: N-(5-amino-2-hydroxyphenyl)cyclohexanecarboxamide

Database IDs

• PubChem SID: 162219354
• PubChem CID: 52903122

CALCULATED PROPERTIES

• Acid pKa: 9.662322
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 2.0497608
• LogD (pH = 7.4): 2.187168
• Log P: 2.191967
• Molar Refractivity: 68.8045 cm^3
• Polarizability: 25.433146 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true