4-[(2-methoxyphenyl)methyl]piperidine

• ChemBase ID: 812470
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: C1(CCNCC1)Cc1c(cccc1)OC
• Canonical SMILES: COc1ccccc1CC1CCNCC1
• InChI: InChI=1S/C13H19NO/c1-15-13-5-3-2-4-12(13)10-11-6-8-14-9-7-11/h2-5,11,14H,6-10H2,1H3
• InChIKey: YIZXPHILNOGRDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2-methoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[(2-methoxyphenyl)methyl]piperidine
• Synonyms: 4-(2-METHOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 37581-33-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8663581
• LogD (pH = 7.4): -0.4094476
• Log P: 2.3652081
• Molar Refractivity: 62.5432 cm^3
• Polarizability: 24.63749 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%