2-[2-(4-methylpiperazin-1-yl)ethoxy]benzaldehyde

• ChemBase ID: 18751
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: N1(CCN(CC1)C)CCOc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C14H20N2O2/c1-15-6-8-16(9-7-15)10-11-18-14-5-3-2-4-13(14)12-17/h2-5,12H,6-11H2,1H3
• InChIKey: LPKVLSKAKVNXOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(4-methylpiperazin-1-yl)ethoxy]benzaldehyde
• IUPAC Traditional name: 2-[2-(4-methylpiperazin-1-yl)ethoxy]benzaldehyde
• Synonyms: 2-[2-(4-methyl-1-piperazinyl)ethoxy]benzaldehyde; 2-[2-(4-Methyl-piperazin-1-yl)-ethoxy]-benzaldehyde

Database IDs

• CAS Number: 82625-37-4
• MDL Number: MFCD08146602
• PubChem SID: 160982058
• PubChem CID: 6504233

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.5840596
• LogD (pH = 7.4): 1.0476122
• Log P: 1.393841
• Molar Refractivity: 73.1744 cm^3
• Polarizability: 28.115475 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false