3-(2-aminobutyl)-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 274590
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: N1(C(=O)NC(C1=O)(C)C)CC(N)CC
• Canonical SMILES: CCC(CN1C(=O)NC(C1=O)(C)C)N
• InChI: InChI=1S/C9H17N3O2/c1-4-6(10)5-12-7(13)9(2,3)11-8(12)14/h6H,4-5,10H2,1-3H3,(H,11,14)
• InChIKey: GKYGBHWSWLOHNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-aminobutyl)-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-(2-aminobutyl)-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-(2-aminobutyl)-5,5-dimethylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD18838902
• PubChem SID: 164330500
• PubChem CID: 54593272

CALCULATED PROPERTIES

• Acid pKa: 11.982031
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.0614743
• LogD (pH = 7.4): -2.0543258
• Log P: -0.082900666
• Molar Refractivity: 52.0426 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.361

Product Information

• Purity: 95%