4-[4-(propan-2-yl)piperazin-1-yl]benzaldehyde

• ChemBase ID: 113939
• Molecular Formular: C14H20N2O
• Molecular Mass: 232.3214
• Monoisotopic Mass: 232.15756327
• SMILES: N1(c2ccc(C=O)cc2)CCN(CC1)C(C)C
• Canonical SMILES: O=Cc1ccc(cc1)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C14H20N2O/c1-12(2)15-7-9-16(10-8-15)14-5-3-13(11-17)4-6-14/h3-6,11-12H,7-10H2,1-2H3
• InChIKey: JIIVHMRWUCCJEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(propan-2-yl)piperazin-1-yl]benzaldehyde
• IUPAC Traditional name: 4-(4-isopropylpiperazin-1-yl)benzaldehyde
• Synonyms: 4-(4-Isopropylpiperazin-1-yl)benzaldehyde

Database IDs

• MDL Number: MFCD05863055
• PubChem SID: 162100150
• PubChem CID: 2052214

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.30411494
• LogD (pH = 7.4): 1.9867036
• Log P: 2.4142945
• Molar Refractivity: 72.2881 cm^3
• Polarizability: 27.057062 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.076

Product Information

• Purity: 90+%