N-(3-amino-2-methylphenyl)cyclohexanecarboxamide

• ChemBase ID: 22945
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(Nc1c(c(N)ccc1)C)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1cccc(c1C)N
• InChI: InChI=1S/C14H20N2O/c1-10-12(15)8-5-9-13(10)16-14(17)11-6-3-2-4-7-11/h5,8-9,11H,2-4,6-7,15H2,1H3,(H,16,17)
• InChIKey: HHHANQJZFWPQBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-2-methylphenyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(3-amino-2-methylphenyl)cyclohexanecarboxamide
• Synonyms: N-(3-Amino-2-methylphenyl)cyclohexanecarboxamide

Database IDs

• MDL Number: MFCD09043537
• PubChem SID: 160986252
• PubChem CID: 16771238

CALCULATED PROPERTIES

• Acid pKa: 14.127511
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.9968982
• LogD (pH = 7.4): 3.0087998
• Log P: 3.0089538
• Molar Refractivity: 71.8648 cm^3
• Polarizability: 26.593168 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