4-(2-chloro-4-methylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 46974
• Molecular Formular: C13H19Cl2NO
• Molecular Mass: 276.20206
• Monoisotopic Mass: 275.08436959
• SMILES: c1(c(OCC2CCNCC2)ccc(c1)C)Cl.Cl
• Canonical SMILES: Cc1ccc(c(c1)Cl)OCC1CCNCC1.Cl
• InChI: InChI=1S/C13H18ClNO.ClH/c1-10-2-3-13(12(14)8-10)16-9-11-4-6-15-7-5-11;/h2-3,8,11,15H,4-7,9H2,1H3;1H
• InChIKey: FDXWNSDLDXFGCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-chloro-4-methylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 4-(2-chloro-4-methylphenoxymethyl)piperidine hydrochloride
• Synonyms: 2-Chloro-4-methylphenyl 4-piperidinylmethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560861
• PubChem SID: 162051737
• PubChem CID: 56830824

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.19402131
• LogD (pH = 7.4): 0.26674947
• Log P: 3.0373995
• Molar Refractivity: 67.3416 cm^3
• Polarizability: 26.49617 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