N-(2-aminocyclohexyl)benzamide

• ChemBase ID: 267645
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(NC1C(N)CCCC1)c1ccccc1
• Canonical SMILES: NC1CCCCC1NC(=O)c1ccccc1
• InChI: InChI=1S/C13H18N2O/c14-11-8-4-5-9-12(11)15-13(16)10-6-2-1-3-7-10/h1-3,6-7,11-12H,4-5,8-9,14H2,(H,15,16)
• InChIKey: MGHXBZCCOMKWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-aminocyclohexyl)benzamide
• IUPAC Traditional name: N-(2-aminocyclohexyl)benzamide
• Synonyms: N-(2-aminocyclohexyl)benzamide

Database IDs

• MDL Number: MFCD12778895
• PubChem SID: 164323555
• PubChem CID: 47003069

CALCULATED PROPERTIES

• Acid pKa: 15.076785
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3199316
• LogD (pH = 7.4): -0.3580918
• Log P: 1.6650473
• Molar Refractivity: 64.0663 cm^3
• Polarizability: 25.008718 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 1.776

Product Information

• Purity: 95%