ethyl 2-(2H3)methyl-2-[(E)-(phenylmethylidene)amino](2H3)propanoate

• ChemBase ID: 174221
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: c1ccccc1/C=N/C(C(=O)OCC)(C)C
• Canonical SMILES: CCOC(=O)C(/N=C/c1ccccc1)(C)C
• InChI: InChI=1S/C13H17NO2/c1-4-16-12(15)13(2,3)14-10-11-8-6-5-7-9-11/h5-10H,4H2,1-3H3/b14-10+
• InChIKey: KQZUKJIXUJVJRH-GXDHUFHOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(^2H₃)methyl-2-[(E)-(phenylmethylidene)amino](^2H₃)propanoate
• IUPAC Traditional name: ethyl 2-(^2H₃)methyl-2-[(E)-(phenylmethylidene)amino](^2H₃)propanoate
• Synonyms: 2-(N-Benzylidene)amino-2-(methyl-d3)propanoic Acid-d3 Ethyl Ester; 2-Methyl-N-(phenylmethylene)alanine-d6 Ethyl Ester

Database IDs

• PubChem SID: 164230131
• PubChem CID: 46782300

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.898393
• LogD (pH = 7.4): 2.9042263
• Log P: 2.9043012
• Molar Refractivity: 64.4053 cm^3
• Polarizability: 24.699785 Å^3
• Polar Surface Area: 38.66 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Diethyl Ether; Tetrahydrofuran
• Apperance: Red-Brown Liquid