3-{[4-(aminomethyl)phenyl]methyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride

• ChemBase ID: 257832
• Molecular Formular: C13H18ClN3O2
• Molecular Mass: 283.75392
• Monoisotopic Mass: 283.10875451
• SMILES: N1(C(=O)NC(C1=O)(C)C)Cc1ccc(cc1)CN.Cl
• Canonical SMILES: NCc1ccc(cc1)CN1C(=O)NC(C1=O)(C)C.Cl
• InChI: InChI=1S/C13H17N3O2.ClH/c1-13(2)11(17)16(12(18)15-13)8-10-5-3-9(7-14)4-6-10;/h3-6H,7-8,14H2,1-2H3,(H,15,18);1H
• InChIKey: QQEYHKFSHQCZTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(aminomethyl)phenyl]methyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride
• IUPAC Traditional name: 3-{[4-(aminomethyl)phenyl]methyl}-5,5-dimethylimidazolidine-2,4-dione hydrochloride
• Synonyms: 3-[4-(aminomethyl)benzyl]-5,5-dimethylimidazolidine-2,4-dione hydrochloride

Database IDs

• MDL Number: MFCD11505556
• PubChem SID: 164313742
• PubChem CID: 18975786

CALCULATED PROPERTIES

• Acid pKa: 11.802518
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.362522
• LogD (pH = 7.4): -1.422175
• Log P: 0.6252273
• Molar Refractivity: 68.236 cm^3
• Polarizability: 26.43119 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 254 - 256°C
• Hydrophobicity(logP): 0.693

Product Information

• Purity: 95%