2-[2-(3,4-dimethoxyphenyl)ethyl]piperidine

• ChemBase ID: 268029
• Molecular Formular: C15H23NO2
• Molecular Mass: 249.34862
• Monoisotopic Mass: 249.17287898
• SMILES: c1(c(ccc(c1)CCC1NCCCC1)OC)OC
• Canonical SMILES: COc1cc(CCC2CCCCN2)ccc1OC
• InChI: InChI=1S/C15H23NO2/c1-17-14-9-7-12(11-15(14)18-2)6-8-13-5-3-4-10-16-13/h7,9,11,13,16H,3-6,8,10H2,1-2H3
• InChIKey: NJKFNSIPOHFUJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
• IUPAC Traditional name: 2-[2-(3,4-dimethoxyphenyl)ethyl]piperidine
• Synonyms: 2-[2-(3,4-dimethoxyphenyl)ethyl]piperidine

Database IDs

• MDL Number: MFCD07365288
• PubChem SID: 164323939
• PubChem CID: 4778297

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.37083468
• LogD (pH = 7.4): 0.11484299
• Log P: 2.859615
• Molar Refractivity: 73.4006 cm^3
• Polarizability: 28.980412 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C
• Hydrophobicity(logP): 3.059

Product Information

• Purity: 95%