3-{2-[(3-methoxyphenyl)methoxy]ethyl}piperidine hydrochloride

• ChemBase ID: 46796
• Molecular Formular: C15H24ClNO2
• Molecular Mass: 285.80956
• Monoisotopic Mass: 285.14955669
• SMILES: N1CC(CCOCc2cc(OC)ccc2)CCC1.Cl
• Canonical SMILES: COc1cccc(c1)COCCC1CCCNC1.Cl
• InChI: InChI=1S/C15H23NO2.ClH/c1-17-15-6-2-4-14(10-15)12-18-9-7-13-5-3-8-16-11-13;/h2,4,6,10,13,16H,3,5,7-9,11-12H2,1H3;1H
• InChIKey: JBYMLYPYHCFVIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(3-methoxyphenyl)methoxy]ethyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{2-[(3-methoxyphenyl)methoxy]ethyl}piperidine hydrochloride
• Synonyms: 3-{2-[(3-Methoxybenzyl)oxy]ethyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560683
• PubChem SID: 162051559
• PubChem CID: 56830545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.99404347
• LogD (pH = 7.4): -0.6180006
• Log P: 2.240279
• Molar Refractivity: 73.6637 cm^3
• Polarizability: 29.068996 Å^3
• Polar Surface Area: 30.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false