N-(3-aminophenyl)cyclohexanecarboxamide

• ChemBase ID: 22632
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(Nc1cc(N)ccc1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1cccc(c1)N
• InChI: InChI=1S/C13H18N2O/c14-11-7-4-8-12(9-11)15-13(16)10-5-2-1-3-6-10/h4,7-10H,1-3,5-6,14H2,(H,15,16)
• InChIKey: LUBKHQVZKMSXIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-aminophenyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(3-aminophenyl)cyclohexanecarboxamide
• Synonyms: N-(3-Aminophenyl)cyclohexanecarboxamide

Database IDs

• MDL Number: MFCD09045181
• PubChem SID: 160985939
• PubChem CID: 16772854

CALCULATED PROPERTIES

• Acid pKa: 13.966273
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.4807954
• LogD (pH = 7.4): 2.4953437
• Log P: 2.4955325
• Molar Refractivity: 66.8236 cm^3
• Polarizability: 24.827267 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.965

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%