3-[(2-methoxyphenyl)methyl]piperidine hydrochloride

• ChemBase ID: 76409
• Molecular Formular: C13H20ClNO
• Molecular Mass: 241.757
• Monoisotopic Mass: 241.12334195
• SMILES: N1CC(Cc2ccccc2OC)CCC1.Cl
• Canonical SMILES: COc1ccccc1CC1CCCNC1.Cl
• InChI: InChI=1S/C13H19NO.ClH/c1-15-13-7-3-2-6-12(13)9-11-5-4-8-14-10-11;/h2-3,6-7,11,14H,4-5,8-10H2,1H3;1H
• InChIKey: QNEZJQHOUHPHOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)methyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[(2-methoxyphenyl)methyl]piperidine hydrochloride
• Synonyms: 3-(2-methoxybenzyl)piperidine hydrochloride; 3-[(2-methoxyphenyl)methyl]piperidine hydrochloride

Database IDs

• MDL Number: MFCD04117752
• PubChem SID: 162041314
• PubChem CID: 17749773

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7831312
• LogD (pH = 7.4): -0.20506136
• Log P: 2.443162
• Molar Refractivity: 62.4662 cm^3
• Polarizability: 24.637424 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154 - 156°C
• Hydrophobicity(logP): 2.791

Product Information

• Purity: 95%