N-(5-amino-2-methoxyphenyl)cyclohexanecarboxamide

• ChemBase ID: 22840
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: C(=O)(Nc1cc(N)ccc1OC)C1CCCCC1
• Canonical SMILES: COc1ccc(cc1NC(=O)C1CCCCC1)N
• InChI: InChI=1S/C14H20N2O2/c1-18-13-8-7-11(15)9-12(13)16-14(17)10-5-3-2-4-6-10/h7-10H,2-6,15H2,1H3,(H,16,17)
• InChIKey: RUANFLFAHDPNLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)cyclohexanecarboxamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)cyclohexanecarboxamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)cyclohexanecarboxamide

Database IDs

• MDL Number: MFCD09046332
• PubChem SID: 160986147
• PubChem CID: 16773964

CALCULATED PROPERTIES

• Acid pKa: 12.308622
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2657933
• LogD (pH = 7.4): 2.3368692
• Log P: 2.3378613
• Molar Refractivity: 73.2868 cm^3
• Polarizability: 27.34426 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 1.511

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%