2-(3-methoxyphenyl)piperidine

• ChemBase ID: 57191
• Molecular Formular: C12H17NO
• Molecular Mass: 191.26948
• Monoisotopic Mass: 191.13101417
• SMILES: c1c(cc(cc1)C1NCCCC1)OC
• Canonical SMILES: COc1cccc(c1)C1CCCCN1
• InChI: InChI=1S/C12H17NO/c1-14-11-6-4-5-10(9-11)12-7-2-3-8-13-12/h4-6,9,12-13H,2-3,7-8H2,1H3
• InChIKey: ZGWPCADYBFMCJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)piperidine
• IUPAC Traditional name: 2-(3-methoxyphenyl)piperidine
• Synonyms: 2-(3-Methoxyphenyl)piperidine

Database IDs

• CAS Number: 383128-22-1
• MDL Number: MFCD02663592
• PubChem SID: 162061954
• PubChem CID: 4262759

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89915556
• LogD (pH = 7.4): 0.13699454
• Log P: 2.2840567
• Molar Refractivity: 57.5814 cm^3
• Polarizability: 22.865988 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