3-[(4-methoxy-3-methylphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 806753
• Molecular Formular: C14H22ClNO
• Molecular Mass: 255.78358
• Monoisotopic Mass: 255.13899201
• SMILES: Cl.C1CCNCC1Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CC1CCCNC1.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-11-8-12(5-6-14(11)16-2)9-13-4-3-7-15-10-13;/h5-6,8,13,15H,3-4,7,9-10H2,1-2H3;1H
• InChIKey: LDYQSMGFSUMDSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-methoxy-3-methylphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(4-methoxy-3-methylphenyl)methyl]piperidine hydrochloride
• Synonyms: 3-(4-METHOXY-3-METHYL-BENZYL)-PIPERIDINE HYDROCHLORIDE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.27184638
• LogD (pH = 7.4): 0.2613109
• Log P: 2.9565833
• Molar Refractivity: 67.5074 cm^3
• Polarizability: 26.40307 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%