1-[1-(4-methylphenyl)ethyl]piperazine dihydrochloride

• ChemBase ID: 30317
• Molecular Formular: C13H22Cl2N2
• Molecular Mass: 277.23318
• Monoisotopic Mass: 276.11600407
• SMILES: N1(C(c2ccc(cc2)C)C)CCNCC1.Cl.Cl
• Canonical SMILES: CC(c1ccc(cc1)C)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H20N2.2ClH/c1-11-3-5-13(6-4-11)12(2)15-9-7-14-8-10-15;;/h3-6,12,14H,7-10H2,1-2H3;2*1H
• InChIKey: XSKHIADGWQDERI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(4-methylphenyl)ethyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[1-(4-methylphenyl)ethyl]piperazine dihydrochloride
• Synonyms: 1-(1-p-Tolyl-ethyl)-piperazine dihydrochloride

Database IDs

• MDL Number: MFCD11506435
• PubChem SID: 160993624
• PubChem CID: 46736390

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0411711
• LogD (pH = 7.4): 0.31634673
• Log P: 2.3087106
• Molar Refractivity: 64.8161 cm^3
• Polarizability: 25.518492 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false