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

• ChemBase ID: 17892
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(ccc(cc1)C=O)OCCN1CCN(CC1)C
• Canonical SMILES: O=Cc1ccc(cc1)OCCN1CCN(CC1)C
• InChI: InChI=1S/C14H20N2O2/c1-15-6-8-16(9-7-15)10-11-18-14-4-2-13(12-17)3-5-14/h2-5,12H,6-11H2,1H3
• InChIKey: AGAKHJJMBZUXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 100875-69-2
• MDL Number: MFCD07801106
• PubChem SID: 160981199
• PubChem CID: 976975

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -1.1450052
• LogD (pH = 7.4): 0.6258243
• Log P: 1.393841
• Molar Refractivity: 73.1744 cm^3
• Polarizability: 28.11292 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