1-[(3,4-dimethoxyphenyl)methyl]piperazine

• ChemBase ID: 247578
• Molecular Formular: C13H20N2O2
• Molecular Mass: 236.3101
• Monoisotopic Mass: 236.15247789
• SMILES: N1(Cc2cc(c(cc2)OC)OC)CCNCC1
• Canonical SMILES: COc1cc(ccc1OC)CN1CCNCC1
• InChI: InChI=1S/C13H20N2O2/c1-16-12-4-3-11(9-13(12)17-2)10-15-7-5-14-6-8-15/h3-4,9,14H,5-8,10H2,1-2H3
• InChIKey: ONIFCGFFEZDWSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,4-dimethoxyphenyl)methyl]piperazine
• IUPAC Traditional name: 1-[(3,4-dimethoxyphenyl)methyl]piperazine
• Synonyms: 1-(3,4-dimethoxybenzyl)piperazine

Database IDs

• CAS Number: 32231-07-5
• MDL Number: MFCD00128074
• PubChem SID: 164303488
• PubChem CID: 2188108

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.0731368
• LogD (pH = 7.4): -0.75341773
• Log P: 1.0633717
• Molar Refractivity: 68.2825 cm^3
• Polarizability: 26.893108 Å^3
• Polar Surface Area: 33.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 27 - 40°C
• Hydrophobicity(logP): 1.533

Product Information

• Purity: 95%