3-(3-methylphenoxymethyl)piperidine

• ChemBase ID: 20691
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1CC(COc2cc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(c1)OCC1CCCNC1
• InChI: InChI=1S/C13H19NO/c1-11-4-2-6-13(8-11)15-10-12-5-3-7-14-9-12/h2,4,6,8,12,14H,3,5,7,9-10H2,1H3
• InChIKey: HBAOHEHNXIVPDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 3-(3-methylphenoxymethyl)piperidine
• Synonyms: 3-[(3-Methylphenoxy)methyl]piperidine

Database IDs

• CAS Number: 693764-34-0
• MDL Number: MFCD06248327
• PubChem SID: 160983998
• PubChem CID: 18524093

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7469756
• LogD (pH = 7.4): -0.089388385
• Log P: 2.4749117
• Molar Refractivity: 62.438 cm^3
• Polarizability: 24.637646 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