ethyl 3-(benzylamino)-2-methylpropanoate

• ChemBase ID: 235053
• Molecular Formular: C13H19NO2
• Molecular Mass: 221.29546
• Monoisotopic Mass: 221.14157885
• SMILES: C(=O)(C(CNCc1ccccc1)C)OCC
• Canonical SMILES: CCOC(=O)C(CNCc1ccccc1)C
• InChI: InChI=1S/C13H19NO2/c1-3-16-13(15)11(2)9-14-10-12-7-5-4-6-8-12/h4-8,11,14H,3,9-10H2,1-2H3
• InChIKey: CRLWGPSWMIFWRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(benzylamino)-2-methylpropanoate
• IUPAC Traditional name: ethyl 3-(benzylamino)-2-methylpropanoate
• Synonyms: ethyl 3-(benzylamino)-2-methylpropanoate

Database IDs

• MDL Number: MFCD00100898
• PubChem SID: 164290963
• PubChem CID: 13555213

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8210908
• LogD (pH = 7.4): 0.49693456
• Log P: 2.292279
• Molar Refractivity: 64.1822 cm^3
• Polarizability: 25.510464 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.652

Product Information

• Purity: 95%