3-[(3-ethoxyphenyl)methyl]piperidine

• ChemBase ID: 812489
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1CCNCC1Cc1cc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(c1)CC1CCCNC1
• InChI: InChI=1S/C14H21NO/c1-2-16-14-7-3-5-12(10-14)9-13-6-4-8-15-11-13/h3,5,7,10,13,15H,2,4,6,8-9,11H2,1H3
• InChIKey: RHQBNQFPMVFZGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-ethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(3-ethoxyphenyl)methyl]piperidine
• Synonyms: 3-(3-ETHOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 955287-94-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4273681
• LogD (pH = 7.4): 0.12934776
• Log P: 2.79997
• Molar Refractivity: 67.2148 cm^3
• Polarizability: 26.482422 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%