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

• ChemBase ID: 259733
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(c2c(C=O)cccc2)CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)c1ccccc1C=O
• InChI: InChI=1S/C14H20N2O/c1-2-7-15-8-10-16(11-9-15)14-6-4-3-5-13(14)12-17/h3-6,12H,2,7-11H2,1H3
• InChIKey: QOTMZGPLOXUNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11156404
• PubChem SID: 164315643
• PubChem CID: 28603763

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.5012077
• LogD (pH = 7.4): 2.149894
• Log P: 2.520242
• Molar Refractivity: 72.3933 cm^3
• Polarizability: 27.058884 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.292

Product Information

• Purity: 95%