3-(3,5-dimethylphenoxy)piperidine

• ChemBase ID: 20876
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(OC2CNCCC2)cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(OC2CCCNC2)cc(c1)C
• InChI: InChI=1S/C13H19NO/c1-10-6-11(2)8-13(7-10)15-12-4-3-5-14-9-12/h6-8,12,14H,3-5,9H2,1-2H3
• InChIKey: PHHJEWDGFQSIJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenoxy)piperidine
• IUPAC Traditional name: 3-(3,5-dimethylphenoxy)piperidine
• Synonyms: 3-(3,5-Dimethylphenoxy)piperidine

Database IDs

• MDL Number: MFCD08687659
• PubChem SID: 160984183
• PubChem CID: 45075408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.22561431
• LogD (pH = 7.4): 0.88863784
• Log P: 2.9435785
• Molar Refractivity: 62.5392 cm^3
• Polarizability: 24.557842 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false