N-(4-aminophenyl)cyclohexanecarboxamide

• ChemBase ID: 22897
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(Nc1ccc(N)cc1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1ccc(cc1)N
• InChI: InChI=1S/C13H18N2O/c14-11-6-8-12(9-7-11)15-13(16)10-4-2-1-3-5-10/h6-10H,1-5,14H2,(H,15,16)
• InChIKey: OSDOHKBVYCOAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(4-aminophenyl)cyclohexanecarboxamide
• Synonyms: N-(4-Aminophenyl)cyclohexanecarboxamide

Database IDs

• MDL Number: MFCD02031485
• PubChem SID: 160986204
• PubChem CID: 816959

CALCULATED PROPERTIES

• Acid pKa: 15.684767
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4810436
• LogD (pH = 7.4): 2.495347
• Log P: 2.4955325
• Molar Refractivity: 66.8236 cm^3
• Polarizability: 24.826178 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false