1-(phenylamino)cyclohexane-1-carboxamide

• ChemBase ID: 261535
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C1(C(=O)N)(Nc2ccccc2)CCCCC1
• Canonical SMILES: NC(=O)C1(CCCCC1)Nc1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-12(16)13(9-5-2-6-10-13)15-11-7-3-1-4-8-11/h1,3-4,7-8,15H,2,5-6,9-10H2,(H2,14,16)
• InChIKey: MYHZOZJLNZBBGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylamino)cyclohexane-1-carboxamide
• IUPAC Traditional name: 1-(phenylamino)cyclohexane-1-carboxamide
• Synonyms: 1-(phenylamino)cyclohexane-1-carboxamide

Database IDs

• MDL Number: MFCD04971868
• PubChem SID: 164317445
• PubChem CID: 1264884

CALCULATED PROPERTIES

• Acid pKa: 15.571067
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.1441097
• LogD (pH = 7.4): 2.1444776
• Log P: 2.1444824
• Molar Refractivity: 65.2126 cm^3
• Polarizability: 24.83936 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 148 - 150°C
• Hydrophobicity(logP): 2.201

Product Information

• Purity: 95%