3-methyl-1-(2-methylphenyl)piperazine hydrochloride

• ChemBase ID: 144315
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: Cc1ccccc1N1CCNC(C1)C.Cl
• Canonical SMILES: CC1NCCN(C1)c1ccccc1C.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-10-5-3-4-6-12(10)14-8-7-13-11(2)9-14;/h3-6,11,13H,7-9H2,1-2H3;1H
• InChIKey: JBIQUIBYRDCAGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(2-methylphenyl)piperazine hydrochloride
• IUPAC Traditional name: 3-methyl-1-(2-methylphenyl)piperazine hydrochloride
• Synonyms: 3-Methyl-1-(2-methylphenyl)piperazine hydrochloride

Database IDs

• MDL Number: MFCD13186041
• PubChem SID: 162238530
• PubChem CID: 53398949

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.5696495
• LogD (pH = 7.4): 0.89087397
• Log P: 2.4753578
• Molar Refractivity: 60.702 cm^3
• Polarizability: 23.271349 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C12H19ClN2

DETAILS

Sigma Aldrich - CBR01011

Analysis Note
may contain trace amounts of water
Other Notes
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Legal Information
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