2,2-dimethyl-3-(4-methylpiperazin-1-yl)propanal

• ChemBase ID: 11404
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: C1N(CCN(C1)CC(C=O)(C)C)C
• Canonical SMILES: O=CC(CN1CCN(CC1)C)(C)C
• InChI: InChI=1S/C10H20N2O/c1-10(2,9-13)8-12-6-4-11(3)5-7-12/h9H,4-8H2,1-3H3
• InChIKey: YOCZDLHCZMTYNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-dimethyl-3-(4-methylpiperazin-1-yl)propanal
• IUPAC Traditional name: 2,2-dimethyl-3-(4-methylpiperazin-1-yl)propanal
• Synonyms: 2,2-Dimethyl-3-(4-methyl-piperazin-1-yl)-propionaldehyde

Database IDs

• MDL Number: MFCD02737574
• PubChem SID: 160974711
• PubChem CID: 845392

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.1729236
• LogD (pH = 7.4): -0.41944873
• Log P: 0.6926694
• Molar Refractivity: 54.9723 cm^3
• Polarizability: 21.546415 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false