methyl 2-(benzylamino)-3-methylbutanoate

• ChemBase ID: 801364
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(C(C(C)C)NCc1ccccc1)OC
• Canonical SMILES: COC(=O)C(C(C)C)NCc1ccccc1
• InChI: InChI=1S/C13H19NO2/c1-10(2)12(13(15)16-3)14-9-11-7-5-4-6-8-11/h4-8,10,12,14H,9H2,1-3H3
• InChIKey: LFUIOAXMANYSCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(benzylamino)-3-methylbutanoate
• IUPAC Traditional name: methyl 2-(benzylamino)-3-methylbutanoate
• Synonyms: METHYL 2-(BENZYLAMINO)-3-METHYLBUTANOATE

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7213483
• LogD (pH = 7.4): 2.5760822
• Log P: 2.6117315
• Molar Refractivity: 63.6492 cm^3
• Polarizability: 25.51046 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%