3-amino-N-cyclohexylbenzamide

• ChemBase ID: 21934
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: C(=O)(NC1CCCCC1)c1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)C(=O)NC1CCCCC1
• InChI: InChI=1S/C13H18N2O/c14-11-6-4-5-10(9-11)13(16)15-12-7-2-1-3-8-12/h4-6,9,12H,1-3,7-8,14H2,(H,15,16)
• InChIKey: GKUCHYKDKUUYTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-N-cyclohexylbenzamide
• IUPAC Traditional name: 3-amino-N-cyclohexylbenzamide
• Synonyms: 3-Amino-N-cyclohexylbenzamide

Database IDs

• CAS Number: 77201-15-1
• MDL Number: MFCD08721753
• PubChem SID: 160985241
• PubChem CID: 12961672

CALCULATED PROPERTIES

• Acid pKa: 15.236994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.0150917
• LogD (pH = 7.4): 2.0178711
• Log P: 2.0179067
• Molar Refractivity: 65.7477 cm^3
• Polarizability: 24.619074 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