4-[2-(4-bromo-2-ethylphenoxy)ethyl]piperidine hydrochloride

• ChemBase ID: 46115
• Molecular Formular: C15H23BrClNO
• Molecular Mass: 348.70622
• Monoisotopic Mass: 347.06515404
• SMILES: c1(c(ccc(c1)Br)OCCC1CCNCC1)CC.Cl
• Canonical SMILES: CCc1cc(Br)ccc1OCCC1CCNCC1.Cl
• InChI: InChI=1S/C15H22BrNO.ClH/c1-2-13-11-14(16)3-4-15(13)18-10-7-12-5-8-17-9-6-12;/h3-4,11-12,17H,2,5-10H2,1H3;1H
• InChIKey: ZEPXZVRGOYWWKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(4-bromo-2-ethylphenoxy)ethyl]piperidine hydrochloride
• IUPAC Traditional name: 4-[2-(4-bromo-2-ethylphenoxy)ethyl]piperidine hydrochloride
• Synonyms: 4-Bromo-2-ethylphenyl 2-(4-piperidinyl)ethyl ether hydrochloride

Database IDs

• MDL Number: MFCD13560002
• PubChem SID: 162050878
• PubChem CID: 56829617

CALCULATED PROPERTIES

• Polarizability: 30.991068 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7817054
• LogD (pH = 7.4): 1.2380953
• Log P: 4.013291
• Molar Refractivity: 79.4386 cm^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false