2-[(3-methoxyphenyl)methyl]piperidine

• ChemBase ID: 813159
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C1CCNC(C1)Cc1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)CC1CCCCN1
• InChI: InChI=1S/C13H19NO/c1-15-13-7-4-5-11(10-13)9-12-6-2-3-8-14-12/h4-5,7,10,12,14H,2-3,6,8-9H2,1H3
• InChIKey: CHHYHKDNUNRTRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 2-[(3-methoxyphenyl)methyl]piperidine
• Synonyms: 2-(3-METHOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 108958-36-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6516036
• LogD (pH = 7.4): -0.0360292
• Log P: 2.572718
• Molar Refractivity: 62.3364 cm^3
• Polarizability: 24.635757 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%