4-methoxy-3-[(4-methylpiperazin-1-yl)methyl]benzaldehyde

• ChemBase ID: 33671
• Molecular Formular: C14H20N2O2
• Molecular Mass: 248.3208
• Monoisotopic Mass: 248.15247789
• SMILES: c1(CN2CCN(CC2)C)c(ccc(c1)C=O)OC
• Canonical SMILES: COc1ccc(cc1CN1CCN(CC1)C)C=O
• InChI: InChI=1S/C14H20N2O2/c1-15-5-7-16(8-6-15)10-13-9-12(11-17)3-4-14(13)18-2/h3-4,9,11H,5-8,10H2,1-2H3
• InChIKey: KZLZFTWBOPLJSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10485469
• PubChem SID: 160996978
• PubChem CID: 4194749

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.47842848
• LogD (pH = 7.4): 1.0643021
• Log P: 1.3165933
• Molar Refractivity: 73.698 cm^3
• Polarizability: 28.108488 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false