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

• ChemBase ID: 46954
• Molecular Formular: C14H21Cl2NO
• Molecular Mass: 290.22864
• Monoisotopic Mass: 289.10001966
• SMILES: c1(c(cc(cc1C)C)Cl)OCC1CCNCC1.Cl
• Canonical SMILES: Cc1cc(C)c(c(c1)Cl)OCC1CCNCC1.Cl
• InChI: InChI=1S/C14H20ClNO.ClH/c1-10-7-11(2)14(13(15)8-10)17-9-12-3-5-16-6-4-12;/h7-8,12,16H,3-6,9H2,1-2H3;1H
• InChIKey: FGGDSMBMVRSHPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560841
• PubChem SID: 162051717
• PubChem CID: 53409941

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.31940007
• LogD (pH = 7.4): 0.78017086
• Log P: 3.5508208
• Molar Refractivity: 72.3828 cm^3
• Polarizability: 28.261745 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