1-(3,3-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one

• ChemBase ID: 247250
• Molecular Formular: C11H22N2O
• Molecular Mass: 198.30518
• Monoisotopic Mass: 198.17321333
• SMILES: N1(C(=O)C(C)(C)C)CC(NCC1)(C)C
• Canonical SMILES: O=C(C(C)(C)C)N1CCNC(C1)(C)C
• InChI: InChI=1S/C11H22N2O/c1-10(2,3)9(14)13-7-6-12-11(4,5)8-13/h12H,6-8H2,1-5H3
• InChIKey: JSNBTGUEYCTDKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one
• IUPAC Traditional name: 1-(3,3-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one
• Synonyms: 1-(3,3-dimethylpiperazin-1-yl)-2,2-dimethylpropan-1-one

Database IDs

• MDL Number: MFCD19285713
• PubChem SID: 164303160
• PubChem CID: 58562017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.053774
• LogD (pH = 7.4): 0.67910475
• Log P: 1.3778236
• Molar Refractivity: 57.7741 cm^3
• Polarizability: 22.99533 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.448

Product Information

• Purity: 95%