4-[(4-ethoxyphenyl)methyl]piperidine

• ChemBase ID: 34525
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1CCC(CC1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CC1CCNCC1
• InChI: InChI=1S/C14H21NO/c1-2-16-14-5-3-12(4-6-14)11-13-7-9-15-10-8-13/h3-6,13,15H,2,7-11H2,1H3
• InChIKey: OTAIYQSYOVJZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 893754-76-2
• MDL Number: MFCD05189928
• PubChem SID: 160997832
• PubChem CID: 4778265

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5095502
• LogD (pH = 7.4): -0.0526403
• Log P: 2.722016
• Molar Refractivity: 67.2918 cm^3
• Polarizability: 26.48182 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%