N-[3-(aminomethyl)phenyl]cyclohexanecarboxamide

• ChemBase ID: 264561
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: C(=O)(Nc1cc(CN)ccc1)C1CCCCC1
• Canonical SMILES: NCc1cccc(c1)NC(=O)C1CCCCC1
• InChI: InChI=1S/C14H20N2O/c15-10-11-5-4-8-13(9-11)16-14(17)12-6-2-1-3-7-12/h4-5,8-9,12H,1-3,6-7,10,15H2,(H,16,17)
• InChIKey: OUEYQGRNUFTRME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(aminomethyl)phenyl]cyclohexanecarboxamide
• IUPAC Traditional name: N-[3-(aminomethyl)phenyl]cyclohexanecarboxamide
• Synonyms: N-[3-(aminomethyl)phenyl]cyclohexanecarboxamide

Database IDs

• MDL Number: MFCD09049746
• PubChem SID: 164320471
• PubChem CID: 16777295

CALCULATED PROPERTIES

• Acid pKa: 13.952487
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.48295075
• LogD (pH = 7.4): 0.74290353
• Log P: 2.4502268
• Molar Refractivity: 70.5966 cm^3
• Polarizability: 27.058285 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%