[3-Methyl-4-Methylamino-1,2-Di(Phenyl)Butan-2-Yl] Propanoate
[CAS# 3376-94-1]

Identification

• Name: [3-Methyl-4-Methylamino-1,2-Di(Phenyl)Butan-2-Yl] Propanoate
• Synonyms: [2-Methyl-3-Methylamino-1-Phenyl-1-(Phenylmethyl)Propyl] Propanoate; Propanoic Acid [2-Methyl-3-Methylamino-1-Phenyl-1-(Phenylmethyl)Propyl] Ester; Propionic Acid [1-(Benzyl)-2-Methyl-3-Methylamino-1-Phenyl-Propyl] Ester
• Molecular Formula: C₂₁H₂₇NO₂
• Molecular Weight: 325.45
• CAS Registry Number: 3376-94-1
• SMILES: C1=CC=CC=C1C(CC2=CC=CC=C2)(C(CNC)C)OC(CC)=O
• InChI: 1S/C21H27NO2/c1-4-20(23)24-21(17(2)16-22-3,19-13-9-6-10-14-19)15-18-11-7-5-8-12-18/h5-14,17,22H,4,15-16H2,1-3H3
• InChIKey: IKACRWYHQXOSGM-UHFFFAOYSA-N

Properties

• Density: 1.043g/cm³ (Cal.)
• Boiling point: 446.721°C at 760 mmHg (Cal.)
• Flash point: 223.969°C (Cal.)

References

• (1): William Bains, Antranig Basman and Cat White. hERG binding specificity and binding site structure: evidence from a fragment-based evolutionary computing SAR study, Progress in Biophysics and Molecular Biology 2004, 86 (2), 205-233