2-(4-methylphenoxymethyl)piperidine

• ChemBase ID: 21183
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1C(COc2ccc(cc2)C)CCCC1
• Canonical SMILES: Cc1ccc(cc1)OCC1CCCCN1
• InChI: InChI=1S/C13H19NO/c1-11-5-7-13(8-6-11)15-10-12-4-2-3-9-14-12/h5-8,12,14H,2-4,9-10H2,1H3
• InChIKey: GZFNPIWUACLBJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methylphenoxymethyl)piperidine
• IUPAC Traditional name: 2-(4-methylphenoxymethyl)piperidine
• Synonyms: 2-[(4-Methylphenoxy)methyl]piperidine

Database IDs

• MDL Number: MFCD06248325
• PubChem SID: 160984490
• PubChem CID: 17178008

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.30892286
• LogD (pH = 7.4): 0.72450465
• Log P: 2.8747258
• Molar Refractivity: 62.099 cm^3
• Polarizability: 24.636904 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