1-[2-(2-methylphenoxy)ethyl]piperazine dihydrochloride

• ChemBase ID: 272244
• Molecular Formular: C13H22Cl2N2O
• Molecular Mass: 293.23258
• Monoisotopic Mass: 292.11091869
• SMILES: N1(CCOc2c(C)cccc2)CCNCC1.Cl.Cl
• Canonical SMILES: Cc1ccccc1OCCN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2O.2ClH/c1-12-4-2-3-5-13(12)16-11-10-15-8-6-14-7-9-15;;/h2-5,14H,6-11H2,1H3;2*1H
• InChIKey: MJLBELLPXBEIOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(2-methylphenoxy)ethyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[2-(2-methylphenoxy)ethyl]piperazine dihydrochloride
• Synonyms: 1-[2-(2-methylphenoxy)ethyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD09881972
• PubChem SID: 164328154
• PubChem CID: 24252710

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3547995
• LogD (pH = 7.4): -0.025993021
• Log P: 1.8117121
• Molar Refractivity: 66.3369 cm^3
• Polarizability: 26.160423 Å^3
• Polar Surface Area: 24.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%