ethyl 2-[bis(2H5)ethylamino]-2-phenylacetate

• ChemBase ID: 167300
• Molecular Formular: C14H21NO2
• Molecular Mass: 235.32204
• Monoisotopic Mass: 235.15722892
• SMILES: C(N(C(C(=O)OCC)c1ccccc1)CC)C
• Canonical SMILES: CCN(C(c1ccccc1)C(=O)OCC)CC
• InChI: InChI=1S/C14H21NO2/c1-4-15(5-2)13(14(16)17-6-3)12-10-8-7-9-11-12/h7-11,13H,4-6H2,1-3H3
• InChIKey: RLGHMSKPCSEMRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[bis(^2H₅)ethylamino]-2-phenylacetate
• IUPAC Traditional name: ethyl 2-[bis(^2H₅)ethylamino]-2-phenylacetate
• Synonyms: N,N-(Diethyl-d10)-2-phenylglycine Ethyl Ester; Ethyl 2-[(Diethyl-d10)amino]-2-phenylactetate; α-[(Diethyl-d10)amino]benzeneacetic Acid Ethyl Ester

Database IDs

• PubChem SID: 162261433
• PubChem CID: 71316045

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3432854
• LogD (pH = 7.4): 2.6845436
• Log P: 2.8209002
• Molar Refractivity: 69.4455 cm^3
• Polarizability: 27.352697 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - D443552

A labelled amino ester reagent used in the preparation of α-aminoaldehydes.