1-[(3,4,5-trimethoxyphenyl)methyl]piperazine dihydrochloride

• ChemBase ID: 30096
• Molecular Formular: C14H24Cl2N2O3
• Molecular Mass: 339.25796
• Monoisotopic Mass: 338.116398
• SMILES: c1(c(cc(cc1OC)CN1CCNCC1)OC)OC.Cl.Cl
• Canonical SMILES: COc1cc(CN2CCNCC2)cc(c1OC)OC.Cl.Cl
• InChI: InChI=1S/C14H22N2O3.2ClH/c1-17-12-8-11(9-13(18-2)14(12)19-3)10-16-6-4-15-5-7-16;;/h8-9,15H,4-7,10H2,1-3H3;2*1H
• InChIKey: XIRALXKCBGTYSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-[(3,4,5-trimethoxyphenyl)methyl]piperazine dihydrochloride
• Synonyms: 1-(3,4,5-Trimethoxy-benzyl)-piperazine dihydrochloride

Database IDs

• MDL Number: MFCD11506417
• PubChem SID: 160993403
• PubChem CID: 12828501

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.21859
• LogD (pH = 7.4): -0.90319556
• Log P: 0.90570045
• Molar Refractivity: 74.7457 cm^3
• Polarizability: 29.411772 Å^3
• Polar Surface Area: 42.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false