3-(3-aminopropyl)-5-ethyl-5-methylimidazolidine-2,4-dione

• ChemBase ID: 273731
• Molecular Formular: C9H17N3O2
• Molecular Mass: 199.25018
• Monoisotopic Mass: 199.1320768
• SMILES: N1(C(=O)NC(C1=O)(CC)C)CCCN
• Canonical SMILES: NCCCN1C(=O)NC(C1=O)(C)CC
• InChI: InChI=1S/C9H17N3O2/c1-3-9(2)7(13)12(6-4-5-10)8(14)11-9/h3-6,10H2,1-2H3,(H,11,14)
• InChIKey: BCXXJKJRCIVLAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09803209
• PubChem SID: 164329641
• PubChem CID: 20114903

CALCULATED PROPERTIES

• Acid pKa: 11.93033
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4480023
• LogD (pH = 7.4): -2.723263
• Log P: -0.43951595
• Molar Refractivity: 52.4892 cm^3
• Polarizability: 20.556536 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 63 - 65°C
• Hydrophobicity(logP): 0.265

Product Information

• Purity: 95%