2-(4-ethylpiperazin-1-yl)benzaldehyde

• ChemBase ID: 259357
• Molecular Formular: C13H18N2O
• Molecular Mass: 218.29482
• Monoisotopic Mass: 218.14191321
• SMILES: N1(c2c(C=O)cccc2)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)c1ccccc1C=O
• InChI: InChI=1S/C13H18N2O/c1-2-14-7-9-15(10-8-14)13-6-4-3-5-12(13)11-16/h3-6,11H,2,7-10H2,1H3
• InChIKey: PCAHVXDDADHPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-ethylpiperazin-1-yl)benzaldehyde
• IUPAC Traditional name: 2-(4-ethylpiperazin-1-yl)benzaldehyde
• Synonyms: 2-(4-ethylpiperazin-1-yl)benzaldehyde

Database IDs

• CAS Number: 865203-79-8
• MDL Number: MFCD05864669
• PubChem SID: 164315267
• PubChem CID: 40428517

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.27429947
• LogD (pH = 7.4): 1.7765512
• Log P: 1.9977195
• Molar Refractivity: 67.8693 cm^3
• Polarizability: 25.214334 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.763

Product Information

• Purity: 95%