2-[2-(3-methoxyphenyl)ethyl]piperidine

• ChemBase ID: 19337
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1C(CCc2cc(OC)ccc2)CCCC1
• Canonical SMILES: COc1cccc(c1)CCC1CCCCN1
• InChI: InChI=1S/C14H21NO/c1-16-14-7-4-5-12(11-14)8-9-13-6-2-3-10-15-13/h4-5,7,11,13,15H,2-3,6,8-10H2,1H3
• InChIKey: XUYIUFDWIAWRKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-methoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 2-[2-(3-methoxyphenyl)ethyl]piperidine
• Synonyms: 2-[2-(3-Methoxy-phenyl)-ethyl]-piperidine

Database IDs

• MDL Number: MFCD08688095
• PubChem SID: 160982644
• PubChem CID: 18524011

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.21270694
• LogD (pH = 7.4): 0.28418326
• Log P: 3.0172865
• Molar Refractivity: 66.9374 cm^3
• Polarizability: 26.48276 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