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

• ChemBase ID: 21138
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: N1CC(CCOc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)OCCC1CCCNC1
• InChI: InChI=1S/C14H21NO2/c1-16-13-5-2-6-14(10-13)17-9-7-12-4-3-8-15-11-12/h2,5-6,10,12,15H,3-4,7-9,11H2,1H3
• InChIKey: LBLPIBNKQRAJOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(3-methoxyphenoxy)ethyl]piperidine
• IUPAC Traditional name: 3-[2-(3-methoxyphenoxy)ethyl]piperidine
• Synonyms: 3-Methoxyphenyl 2-(3-piperidinyl)ethyl ether

Database IDs

• MDL Number: MFCD08688099
• PubChem SID: 160984445
• PubChem CID: 45075554

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0274912
• LogD (pH = 7.4): -0.6514412
• Log P: 2.206831
• Molar Refractivity: 68.5598 cm^3
• Polarizability: 27.214481 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false