4-[(3-ethoxyphenyl)methyl]piperidine

• ChemBase ID: 812471
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: C1(CCNCC1)Cc1cc(ccc1)OCC
• Canonical SMILES: CCOc1cccc(c1)CC1CCNCC1
• InChI: InChI=1S/C14H21NO/c1-2-16-14-5-3-4-13(11-14)10-12-6-8-15-9-7-12/h3-5,11-12,15H,2,6-10H2,1H3
• InChIKey: KOHPQSOFWQDMMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3-ethoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 4-[(3-ethoxyphenyl)methyl]piperidine
• Synonyms: 4-(3-ETHOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 782504-70-5

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5095502
• LogD (pH = 7.4): -0.052640297
• Log P: 2.722016
• Molar Refractivity: 67.2918 cm^3
• Polarizability: 26.482489 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%