2-[(3,4,5-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 808043
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: C1(CNCCN1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CC2NCCNC2)cc(c1OC)OC
• InChI: InChI=1S/C14H22N2O3/c1-17-12-7-10(6-11-9-15-4-5-16-11)8-13(18-2)14(12)19-3/h7-8,11,15-16H,4-6,9H2,1-3H3
• InChIKey: PWEYDRMDUPZHHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 2-[(3,4,5-trimethoxyphenyl)methyl]piperazine
• Synonyms: 2-(3,4,5-TRIMETHOXY-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3779562
• LogD (pH = 7.4): -1.0230696
• Log P: 0.87108076
• Molar Refractivity: 73.8762 cm^3
• Polarizability: 29.337646 Å^3
• Polar Surface Area: 51.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%