1-(3,3-dimethylbutyl)piperazin-2-one

• ChemBase ID: 242912
• Molecular Formular: C10H20N2O
• Molecular Mass: 184.2786
• Monoisotopic Mass: 184.15756327
• SMILES: N1(C(=O)CNCC1)CCC(C)(C)C
• Canonical SMILES: O=C1CNCCN1CCC(C)(C)C
• InChI: InChI=1S/C10H20N2O/c1-10(2,3)4-6-12-7-5-11-8-9(12)13/h11H,4-8H2,1-3H3
• InChIKey: LGAQEYICZAQBPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,3-dimethylbutyl)piperazin-2-one
• IUPAC Traditional name: 1-(3,3-dimethylbutyl)piperazin-2-one
• Synonyms: 1-(3,3-dimethylbutyl)piperazin-2-one

Database IDs

• MDL Number: MFCD16706588
• PubChem SID: 164298822
• PubChem CID: 62309433

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.89073807
• LogD (pH = 7.4): 0.50392663
• Log P: 0.66495466
• Molar Refractivity: 53.3219 cm^3
• Polarizability: 21.152966 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.304

Product Information

• Purity: 95%