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

• ChemBase ID: 312031
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(CCN(CC1)C)CCCOc1cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)OCCCN1CCN(CC1)C
• InChI: InChI=1S/C15H22N2O2/c1-16-7-9-17(10-8-16)6-3-11-19-15-5-2-4-14(12-15)13-18/h2,4-5,12-13H,3,6-11H2,1H3
• InChIKey: LCHQOCXCTXNIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 198271-58-8
• MDL Number: MFCD08691790

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.2604877
• LogD (pH = 7.4): 0.5118356
• Log P: 1.4538007
• Molar Refractivity: 78.0398 cm^3
• Polarizability: 29.956833 Å^3
• Polar Surface Area: 32.78 Å^2