3-(4-methylphenoxy)piperidine

• ChemBase ID: 20893
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: N1CC(Oc2ccc(cc2)C)CCC1
• Canonical SMILES: Cc1ccc(cc1)OC1CCCNC1
• InChI: InChI=1S/C12H17NO/c1-10-4-6-11(7-5-10)14-12-3-2-8-13-9-12/h4-7,12-13H,2-3,8-9H2,1H3
• InChIKey: XLKBIUMAMUGELV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methylphenoxy)piperidine
• IUPAC Traditional name: 3-(4-methylphenoxy)piperidine
• Synonyms: 3-(4-Methylphenoxy)piperidine

Database IDs

• MDL Number: MFCD08061070
• PubChem SID: 160984200
• PubChem CID: 21428718

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7400024
• LogD (pH = 7.4): 0.36937648
• Log P: 2.430157
• Molar Refractivity: 57.498 cm^3
• Polarizability: 22.790836 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