3-[2-(4-aminophenoxy)ethyl]-5,5-dimethylimidazolidine-2,4-dione

• ChemBase ID: 273402
• Molecular Formular: C13H17N3O3
• Molecular Mass: 263.29238
• Monoisotopic Mass: 263.12699142
• SMILES: N1(C(=O)NC(C1=O)(C)C)CCOc1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)OCCN1C(=O)NC(C1=O)(C)C
• InChI: InChI=1S/C13H17N3O3/c1-13(2)11(17)16(12(18)15-13)7-8-19-10-5-3-9(14)4-6-10/h3-6H,7-8,14H2,1-2H3,(H,15,18)
• InChIKey: ICOCWNJYSRJWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(4-aminophenoxy)ethyl]-5,5-dimethylimidazolidine-2,4-dione
• IUPAC Traditional name: 3-[2-(4-aminophenoxy)ethyl]-5,5-dimethylimidazolidine-2,4-dione
• Synonyms: 3-[2-(4-aminophenoxy)ethyl]-5,5-dimethylimidazolidine-2,4-dione

Database IDs

• MDL Number: MFCD12754633
• PubChem SID: 164329312
• PubChem CID: 43365750

CALCULATED PROPERTIES

• Acid pKa: 11.5196495
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.4965808
• LogD (pH = 7.4): 0.5887628
• Log P: 0.5901094
• Molar Refractivity: 70.4026 cm^3
• Polarizability: 26.764387 Å^3
• Polar Surface Area: 84.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147 - 149°C
• Hydrophobicity(logP): 0.978

Product Information

• Purity: 95%