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

• ChemBase ID: 21126
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1C(CCOc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)OCCC1CCCCN1
• InChI: InChI=1S/C14H21NO/c1-12-5-7-14(8-6-12)16-11-9-13-4-2-3-10-15-13/h5-8,13,15H,2-4,9-11H2,1H3
• InChIKey: QCRBVIOHXDYQFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylphenoxy)ethyl]piperidine
• IUPAC Traditional name: 2-[2-(4-methylphenoxy)ethyl]piperidine
• Synonyms: 2-[2-(4-Methylphenoxy)ethyl]piperidine

Database IDs

• MDL Number: MFCD08688322
• PubChem SID: 160984433
• PubChem CID: 23339111

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.29084927
• LogD (pH = 7.4): 0.30205327
• Log P: 2.9346855
• Molar Refractivity: 66.9644 cm^3
• Polarizability: 26.483032 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