4-amino-N-cyclohexylbenzamide

• ChemBase ID: 23426
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(NC1CCCCC1)c1ccc(N)cc1
• Canonical SMILES: O=C(c1ccc(cc1)N)NC1CCCCC1
• InChI: InChI=1S/C13H18N2O/c14-11-8-6-10(7-9-11)13(16)15-12-4-2-1-3-5-12/h6-9,12H,1-5,14H2,(H,15,16)
• InChIKey: KAESCVXWIWIQKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-N-cyclohexylbenzamide
• IUPAC Traditional name: 4-amino-N-cyclohexylbenzamide
• Synonyms: 4-Amino-N-cyclohexylbenzamide

Database IDs

• CAS Number: 17675-42-2
• MDL Number: MFCD00503892
• PubChem SID: 160986733
• PubChem CID: 679480

CALCULATED PROPERTIES

• Acid pKa: 15.8543625
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.014399
• LogD (pH = 7.4): 2.0178623
• Log P: 2.0179067
• Molar Refractivity: 65.7477 cm^3
• Polarizability: 24.618223 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 175 - 177°C
• Hydrophobicity(logP): 1.985

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%