3-[(2-methoxyphenyl)methyl]piperidine

• ChemBase ID: 50208
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: c1(CC2CNCCC2)c(OC)cccc1
• Canonical SMILES: COc1ccccc1CC1CCCNC1
• InChI: InChI=1S/C13H19NO/c1-15-13-7-3-2-6-12(13)9-11-5-4-8-14-10-11/h2-3,6-7,11,14H,4-5,8-10H2,1H3
• InChIKey: QUMLOVQFWVLNPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methoxyphenyl)methyl]piperidine
• IUPAC Traditional name: 3-[(2-methoxyphenyl)methyl]piperidine
• Synonyms: 3-(2-Methoxybenzyl)piperidine; 3-(2-METHOXY-BENZYL)-PIPERIDINE

Database IDs

• CAS Number: 420137-10-6
• MDL Number: MFCD05863594
• PubChem SID: 162054971
• PubChem CID: 5005916

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7831312
• LogD (pH = 7.4): -0.20506136
• Log P: 2.443162
• Molar Refractivity: 62.4662 cm^3
• Polarizability: 24.637424 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

Product Information

• Purity: 98%