1-[(2-methylphenyl)methyl]piperazine hydrochloride

• ChemBase ID: 11169
• Molecular Formular: C12H19ClN2
• Molecular Mass: 226.74566
• Monoisotopic Mass: 226.1236763
• SMILES: N1(Cc2c(C)cccc2)CCNCC1.Cl
• Canonical SMILES: Cc1ccccc1CN1CCNCC1.Cl
• InChI: InChI=1S/C12H18N2.ClH/c1-11-4-2-3-5-12(11)10-14-8-6-13-7-9-14;/h2-5,13H,6-10H2,1H3;1H
• InChIKey: ITRVJMRBZMXNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05656270
• PubChem SID: 160974476
• PubChem CID: 16187745

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4550198
• LogD (pH = 7.4): -0.097832456
• Log P: 1.8921356
• Molar Refractivity: 60.3973 cm^3
• Polarizability: 23.672272 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