3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzaldehyde

• ChemBase ID: 312397
• Molecular Formular: C16H24N2O
• Molecular Mass: 260.37456
• Monoisotopic Mass: 260.1888634
• SMILES: c1(c(c(cc(c1)C)C=O)C)CN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)Cc1cc(C)cc(c1C)C=O
• InChI: InChI=1S/C16H24N2O/c1-4-17-5-7-18(8-6-17)11-15-9-13(2)10-16(12-19)14(15)3/h9-10,12H,4-8,11H2,1-3H3
• InChIKey: UBRQZGDMKHLFNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzaldehyde
• IUPAC Traditional name: 3-[(4-ethylpiperazin-1-yl)methyl]-2,5-dimethylbenzaldehyde
• Synonyms: 3-[(4-ethyl-1-piperazinyl)methyl]-2,5-dimethylbenzaldehyde

Database IDs

• CAS Number: 894370-38-8
• MDL Number: MFCD07161855

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5451724
• LogD (pH = 7.4): 2.284125
• Log P: 2.8579152
• Molar Refractivity: 82.0658 cm^3
• Polarizability: 30.983109 Å^3
• Polar Surface Area: 23.55 Å^2