4-[2-(2,4-dimethoxyphenyl)ethyl]piperidine

• ChemBase ID: 34131
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: C1NCCC(C1)CCc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1CCC1CCNCC1
• InChI: InChI=1S/C15H23NO2/c1-17-14-6-5-13(15(11-14)18-2)4-3-12-7-9-16-10-8-12/h5-6,11-12,16H,3-4,7-10H2,1-2H3
• InChIKey: LGWSGMZHTVLZFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(2,4-dimethoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 4-[2-(2,4-dimethoxyphenyl)ethyl]piperidine
• Synonyms: 4-[2-(2,4-Dimethoxyphenyl)ethyl]piperidine

Database IDs

• MDL Number: MFCD05022478
• PubChem SID: 160997438
• PubChem CID: 5102427

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5794826
• LogD (pH = 7.4): -0.123156995
• Log P: 2.6521056
• Molar Refractivity: 73.6074 cm^3
• Polarizability: 28.979816 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