4-[(2-methoxy-5-methylphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 806740
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: Cl.C1(CCNCC1)Cc1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1CC1CCNCC1)C.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-11-3-4-14(16-2)13(9-11)10-12-5-7-15-8-6-12;/h3-4,9,12,15H,5-8,10H2,1-2H3;1H
• InChIKey: JMKQCCAHUNWHTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxy-5-methylphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[(2-methoxy-5-methylphenyl)methyl]piperidine hydrochloride
• Synonyms: 4-(2-METHOXY-5-METHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3529367
• LogD (pH = 7.4): 0.10397378
• Log P: 2.8786294
• Molar Refractivity: 67.5844 cm^3
• Polarizability: 26.403152 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%