4-[2-(4-methoxyphenyl)ethyl]piperidine

• ChemBase ID: 18524
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1CCC(CCc2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)CCC1CCNCC1
• InChI: InChI=1S/C14H21NO/c1-16-14-6-4-12(5-7-14)2-3-13-8-10-15-11-9-13/h4-7,13,15H,2-3,8-11H2,1H3
• InChIKey: CBHRLPOIZTWXCI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-methoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 4-[2-(4-methoxyphenyl)ethyl]piperidine
• Synonyms: 4-[2-(4-methoxyphenyl)ethyl]piperidine; 4-[2-(4-Methoxy-phenyl)-ethyl]-piperidine

Database IDs

• CAS Number: 654662-60-9
• MDL Number: MFCD05022476
• PubChem SID: 160981831
• PubChem CID: 4341901

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.42181137
• LogD (pH = 7.4): 0.034514267
• Log P: 2.8097768
• Molar Refractivity: 67.1442 cm^3
• Polarizability: 26.482155 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