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

• ChemBase ID: 269371
• Molecular Formular: C8H15N3O2
• Molecular Mass: 185.2236
• Monoisotopic Mass: 185.11642674
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCCN
• Canonical SMILES: NCCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C8H15N3O2/c1-8(2)6(12)11(5-3-4-9)7(13)10-8/h3-5,9H2,1-2H3,(H,10,13)
• InChIKey: RXGHBXDLEQVZFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09808835
• PubChem SID: 164325281
• PubChem CID: 20121245

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 11.924234
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.970524
• LogD (pH = 7.4): -3.2457805
• Log P: -0.96203834
• Molar Refractivity: 47.9652 cm^3
• Polarizability: 18.72639 Å^3
• Polar Surface Area: 75.43 Å^2

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.264

Product Information

• Purity: 95%