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

• ChemBase ID: 46169
• Molecular Formular: C15H23BrClNO
• Molecular Mass: 348.70622
• Monoisotopic Mass: 347.06515404
• SMILES: c1(c(ccc(c1)CC)OCCC1NCCCC1)Br.Cl
• Canonical SMILES: CCc1ccc(c(c1)Br)OCCC1CCCCN1.Cl
• InChI: InChI=1S/C15H22BrNO.ClH/c1-2-12-6-7-15(14(16)11-12)18-10-8-13-5-3-4-9-17-13;/h6-7,11,13,17H,2-5,8-10H2,1H3;1H
• InChIKey: MRYFZICDIDBYHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13560056
• PubChem SID: 162050932
• PubChem CID: 56829683

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.92247206
• LogD (pH = 7.4): 1.5153748
• Log P: 4.148007
• Molar Refractivity: 79.1882 cm^3
• Polarizability: 30.997168 Å^3
• Polar Surface Area: 21.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false