2-(4-benzylpiperazin-1-yl)-2-methylpropanal

• ChemBase ID: 40663
• Molecular Formular: C15H22N2O
• Molecular Mass: 246.34798
• Monoisotopic Mass: 246.17321333
• SMILES: N1(C(C=O)(C)C)CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=CC(N1CCN(CC1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C15H22N2O/c1-15(2,13-18)17-10-8-16(9-11-17)12-14-6-4-3-5-7-14/h3-7,13H,8-12H2,1-2H3
• InChIKey: GGPOHDRPWMANLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-benzylpiperazin-1-yl)-2-methylpropanal
• IUPAC Traditional name: 2-(4-benzylpiperazin-1-yl)-2-methylpropanal
• Synonyms: 2-(4-Benzylpiperazino)-2-methylpropanal

Database IDs

• MDL Number: MFCD05663785
• PubChem SID: 162045426
• PubChem CID: 2763579

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.09072672
• LogD (pH = 7.4): 1.7283422
• Log P: 2.0826592
• Molar Refractivity: 75.0172 cm^3
• Polarizability: 29.317942 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 50 °C; 48-50°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%