ethyl 2-(benzylamino)-2-phenylbutanoate

• ChemBase ID: 161541
• Molecular Formular: C19H23NO2
• Molecular Mass: 297.39142
• Monoisotopic Mass: 297.17287898
• SMILES: N(C(c1ccccc1)(C(=O)OCC)CC)Cc1ccccc1
• Canonical SMILES: CCOC(=O)C(c1ccccc1)(NCc1ccccc1)CC
• InChI: InChI=1S/C19H23NO2/c1-3-19(18(21)22-4-2,17-13-9-6-10-14-17)20-15-16-11-7-5-8-12-16/h5-14,20H,3-4,15H2,1-2H3
• InChIKey: YETKYCLVMZREBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(benzylamino)-2-phenylbutanoate
• IUPAC Traditional name: ethyl 2-(benzylamino)-2-phenylbutanoate
• Synonyms: 2-Amino-N-benzyl-2-phenyl-butyric Acid Ethyl Ester; 2-Amino-N-benzyl-2-phenylbutanoic Acid Ethyl Ester; α-Amino-N-benzyl-α-ethyl-benzeneacetic Acid Ethyl Ester; α-Ethyl-α-[(phenylmethyl)amino]benzeneacetic Acid Ethyl Ester; N-Benzyl-2-ethyl-2-phenylglycine Ethyl Ester

Database IDs

• PubChem SID: 162255676
• PubChem CID: 71313819

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.0256934
• LogD (pH = 7.4): 4.3964605
• Log P: 4.4039974
• Molar Refractivity: 88.5035 cm^3
• Polarizability: 35.126797 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - B276555

Intermediate in the preparation of Trimebutine metabolites.