2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde

• ChemBase ID: 312042
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(CCN(CC1)C)CCCOc1c(C=O)cccc1
• Canonical SMILES: O=Cc1ccccc1OCCCN1CCN(CC1)C
• InChI: InChI=1S/C15H22N2O2/c1-16-8-10-17(11-9-16)7-4-12-19-15-6-3-2-5-14(15)13-18/h2-3,5-6,13H,4,7-12H2,1H3
• InChIKey: JGLHGBUSDDCFKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
• IUPAC Traditional name: 2-[3-(4-methylpiperazin-1-yl)propoxy]benzaldehyde
• Synonyms: 2-[3-(4-methyl-1-piperazinyl)propoxy]benzaldehyde oxalate

Database IDs

• CAS Number: 112562-63-7
• MDL Number: MFCD05987419

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2578771
• LogD (pH = 7.4): 0.51457906
• Log P: 1.4538007
• Molar Refractivity: 78.0398 cm^3
• Polarizability: 29.95877 Å^3
• Polar Surface Area: 32.78 Å^2