2-[(3-ethoxyphenyl)methyl]piperidine

• ChemBase ID: 804662
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1CCNC(C1)Cc1cc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(c1)CC1CCCCN1
• InChI: InChI=1S/C14H21NO/c1-2-16-14-8-5-6-12(11-14)10-13-7-3-4-9-15-13/h5-6,8,11,13,15H,2-4,7,9-10H2,1H3
• InChIKey: INSYCLXYCANENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 955288-33-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29475763
• LogD (pH = 7.4): 0.32150668
• Log P: 2.9295259
• Molar Refractivity: 67.085 cm^3
• Polarizability: 26.481646 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%