1-[(4-ethylphenyl)methyl]piperazine dihydrochloride

• ChemBase ID: 11596
• Molecular Formular: C13H22Cl2N2
• Molecular Mass: 277.23318
• Monoisotopic Mass: 276.11600407
• SMILES: c1(ccc(cc1)CN1CCNCC1)CC.Cl.Cl
• Canonical SMILES: CCc1ccc(cc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c1-2-12-3-5-13(6-4-12)11-15-9-7-14-8-10-15;;/h3-6,14H,2,7-11H2,1H3;2*1H
• InChIKey: WYJMIGNZLQTDAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-ethylphenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(4-ethylphenyl)methyl]piperazine dihydrochloride
• Synonyms: 1-(4-Ethyl-benzyl)-piperazine dihydrochloride

Database IDs

• MDL Number: MFCD11100461
• PubChem SID: 160974903
• PubChem CID: 45782705

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.9242039
• LogD (pH = 7.4): 0.42718455
• Log P: 2.3367043
• Molar Refractivity: 64.9983 cm^3
• Polarizability: 25.518072 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false