2-[(2,4,6-trimethylphenyl)methyl]piperazine

• ChemBase ID: 808034
• Molecular Formular: C14H22N2
• Molecular Mass: 218.33788
• Monoisotopic Mass: 218.17829871
• SMILES: C1(CNCCN1)Cc1c(cc(cc1C)C)C
• Canonical SMILES: Cc1cc(C)cc(c1CC1NCCNC1)C
• InChI: InChI=1S/C14H22N2/c1-10-6-11(2)14(12(3)7-10)8-13-9-15-4-5-16-13/h6-7,13,15-16H,4-5,8-9H2,1-3H3
• InChIKey: BVINPESFJUQSLT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,4,6-trimethylphenyl)methyl]piperazine
• IUPAC Traditional name: 2-[(2,4,6-trimethylphenyl)methyl]piperazine
• Synonyms: 2-(2,4,6-TRIMETHYL-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.40774375
• LogD (pH = 7.4): 0.913608
• Log P: 2.8843586
• Molar Refractivity: 69.6102 cm^3
• Polarizability: 27.125065 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%