3-(3,5-dimethylphenoxymethyl)piperidine

• ChemBase ID: 20692
• Molecular Formular: C14H21NO
• Molecular Mass: 219.32264
• Monoisotopic Mass: 219.1623143
• SMILES: N1CC(COc2cc(cc(c2)C)C)CCC1
• Canonical SMILES: Cc1cc(OCC2CCCNC2)cc(c1)C
• InChI: InChI=1S/C14H21NO/c1-11-6-12(2)8-14(7-11)16-10-13-4-3-5-15-9-13/h6-8,13,15H,3-5,9-10H2,1-2H3
• InChIKey: LIMILWFSSONKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethylphenoxymethyl)piperidine
• IUPAC Traditional name: 3-(3,5-dimethylphenoxymethyl)piperidine
• Synonyms: 3-[(3,5-Dimethylphenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD08687651
• PubChem SID: 160983999
• PubChem CID: 24689408

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.23355421
• LogD (pH = 7.4): 0.424033
• Log P: 2.988333
• Molar Refractivity: 67.4792 cm^3
• Polarizability: 26.40399 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false