3-[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46124
• Molecular Formular: C15H22BrCl2NO
• Molecular Mass: 383.15128
• Monoisotopic Mass: 381.02618169
• SMILES: c1(c(c(cc(c1Cl)C)OCCC1CNCCC1)Br)C.Cl
• Canonical SMILES: Cc1cc(OCCC2CCCNC2)c(c(c1Cl)C)Br.Cl
• InChI: InChI=1S/C15H21BrClNO.ClH/c1-10-8-13(14(16)11(2)15(10)17)19-7-5-12-4-3-6-18-9-12;/h8,12,18H,3-7,9H2,1-2H3;1H
• InChIKey: IIILNHIFRGZNGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 3-[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 3-[2-(2-Bromo-4-chloro-3,5-dimethylphenoxy)ethyl]-piperidine hydrochloride

Database IDs

• MDL Number: MFCD13560011
• PubChem SID: 162050887
• PubChem CID: 53409481

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5298201
• LogD (pH = 7.4): 1.9058702
• Log P: 4.764142
• Molar Refractivity: 84.6066 cm^3
• Polarizability: 32.843956 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