3-[(3-methoxyphenyl)methyl]piperidine

• ChemBase ID: 50207
• Molecular Formular: C13H19NO
• Molecular Mass: 205.29606
• Monoisotopic Mass: 205.14666423
• SMILES: N1CC(Cc2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CC1CCCNC1
• InChI: InChI=1S/C13H19NO/c1-15-13-6-2-4-11(9-13)8-12-5-3-7-14-10-12/h2,4,6,9,12,14H,3,5,7-8,10H2,1H3
• InChIKey: GQKSLDMVANTJRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 766487-11-0
• MDL Number: MFCD05863593
• PubChem SID: 162054970
• PubChem CID: 17039514

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.7841809
• LogD (pH = 7.4): -0.22756587
• Log P: 2.443162
• Molar Refractivity: 62.4662 cm^3
• Polarizability: 24.636532 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%