1-[(2,4,5-trimethoxyphenyl)methyl]piperazine

• ChemBase ID: 179227
• Molecular Formular: C14H22N2O3
• Molecular Mass: 266.33608
• Monoisotopic Mass: 266.16304257
• SMILES: c1(c(cc(c(c1)CN1CCNCC1)OC)OC)OC
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCNCC1)OC
• InChI: InChI=1S/C14H22N2O3/c1-17-12-9-14(19-3)13(18-2)8-11(12)10-16-6-4-15-5-7-16/h8-9,15H,4-7,10H2,1-3H3
• InChIKey: SXEQVYYQWYPXLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2,4,5-trimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(2,4,5-trimethoxyphenyl)methyl]piperazine
• Synonyms: 1-[(2,4,5-Trimethoxyphenyl)methyl]piperazine; 1-(2,4,5-Trimethoxybenzyl)piperazine

Database IDs

• CAS Number: 356083-64-2
• PubChem SID: 164235137
• PubChem CID: 770173

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.2158144
• LogD (pH = 7.4): -0.90142834
• Log P: 0.90570045
• Molar Refractivity: 74.7457 cm^3
• Polarizability: 29.40957 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - T796015

1-(2,4,5-Trimethoxybenzyl)piperazine is an impurity of Trimetazidine (T795610). Trimetazidine impurity E.