3-{[(2,4-dichlorophenyl)methoxy]methyl}piperidine hydrochloride

• ChemBase ID: 47130
• Molecular Formular: C13H18Cl3NO
• Molecular Mass: 310.64712
• Monoisotopic Mass: 309.04539724
• SMILES: c1(c(ccc(c1)Cl)COCC1CNCCC1)Cl.Cl
• Canonical SMILES: Clc1ccc(c(c1)Cl)COCC1CCCNC1.Cl
• InChI: InChI=1S/C13H17Cl2NO.ClH/c14-12-4-3-11(13(15)6-12)9-17-8-10-2-1-5-16-7-10;/h3-4,6,10,16H,1-2,5,7-9H2;1H
• InChIKey: STIRHHWWHDKJBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(2,4-dichlorophenyl)methoxy]methyl}piperidine hydrochloride
• IUPAC Traditional name: 3-{[(2,4-dichlorophenyl)methoxy]methyl}piperidine hydrochloride
• Synonyms: 3-{[(2,4-Dichlorobenzyl)oxy]methyl}piperidine hydrochloride

Database IDs

• MDL Number: MFCD13561012
• PubChem SID: 162051893
• PubChem CID: 56831016

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.026204294
• LogD (pH = 7.4): 0.48874375
• Log P: 3.2030275
• Molar Refractivity: 72.1103 cm^3
• Polarizability: 28.449987 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false