3-(2-chloro-4,6-dimethylphenoxymethyl)piperidine hydrochloride

• ChemBase ID: 46953
• Molecular Formular: C14H21Cl2NO
• Molecular Mass: 290.22864
• Monoisotopic Mass: 289.10001966
• SMILES: c1(c(cc(cc1C)C)Cl)OCC1CNCCC1.Cl
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)OCC1CCCNC1.Cl
• InChI: InChI=1S/C14H20ClNO.ClH/c1-10-6-11(2)14(13(15)7-10)17-9-12-4-3-5-16-8-12;/h6-7,12,16H,3-5,8-9H2,1-2H3;1H
• InChIKey: QKOSXSWNZHDWJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-chloro-4,6-dimethylphenoxymethyl)piperidine hydrochloride
• IUPAC Traditional name: 3-(2-chloro-4,6-dimethylphenoxymethyl)piperidine hydrochloride
• Synonyms: 3-[(2-Chloro-4,6-dimethylphenoxy)methyl]-piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560840
• PubChem SID: 162051716
• PubChem CID: 53409384

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3704905
• LogD (pH = 7.4): 1.0280781
• Log P: 3.5923777
• Molar Refractivity: 72.284 cm^3
• Polarizability: 28.261744 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