3-(4-methoxyphenoxymethyl)piperidine

• ChemBase ID: 17127
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: c1(OCC2CCCNC2)ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)OCC1CCCNC1
• InChI: InChI=1S/C13H19NO2/c1-15-12-4-6-13(7-5-12)16-10-11-3-2-8-14-9-11/h4-7,11,14H,2-3,8-10H2,1H3
• InChIKey: BATWMLJNUQONEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenoxymethyl)piperidine
• IUPAC Traditional name: 3-(4-methoxyphenoxymethyl)piperidine
• Synonyms: 3-[(4-methoxyphenoxy)methyl]piperidine; 3-(4-Methoxy-phenoxymethyl)-piperidine

Database IDs

• CAS Number: 405060-20-0
• MDL Number: MFCD07643221
• PubChem SID: 160980434
• PubChem CID: 6484138

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4180683
• LogD (pH = 7.4): -0.76048106
• Log P: 1.803819
• Molar Refractivity: 63.86 cm^3
• Polarizability: 25.369688 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false