2-[(2,3-dimethoxyphenyl)methyl]piperazine

• ChemBase ID: 808019
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: C1(CNCCN1)Cc1c(c(ccc1)OC)OC
• Canonical SMILES: COc1c(CC2CNCCN2)cccc1OC
• InChI: InChI=1S/C13H20N2O2/c1-16-12-5-3-4-10(13(12)17-2)8-11-9-14-6-7-15-11/h3-5,11,14-15H,6-9H2,1-2H3
• InChIKey: LQWHUXBLWNJTCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2,3-dimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 2-[(2,3-dimethoxyphenyl)methyl]piperazine
• Synonyms: 2-(2,3-DIMETHOXY-BENZYL)-PIPERAZINE

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1890788
• LogD (pH = 7.4): -0.80047566
• Log P: 1.0287521
• Molar Refractivity: 67.413 cm^3
• Polarizability: 26.819275 Å^3
• Polar Surface Area: 42.52 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%