N-[3-(aminomethyl)phenyl]cyclohexanecarboxamide hydrochloride

• ChemBase ID: 265399
• Molecular Formular: C14H21ClN2O
• Molecular Mass: 268.78234
• Monoisotopic Mass: 268.13424098
• SMILES: C(=O)(Nc1cc(CN)ccc1)C1CCCCC1.Cl
• Canonical SMILES: NCc1cccc(c1)NC(=O)C1CCCCC1.Cl
• InChI: InChI=1S/C14H20N2O.ClH/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);1H
• InChIKey: SEKZVCIDKKOGJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD15209544
• PubChem SID: 164321309
• PubChem CID: 47002392

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

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 2.144

Product Information

• Purity: 95%