ethyl 3-(benzylamino)but-2-enoate

• ChemBase ID: 79729
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N(/C(=C/C(=O)OCC)/C)Cc1ccccc1
• Canonical SMILES: CCOC(=O)/C=C(/NCc1ccccc1)\C
• InChI: InChI=1S/C13H17NO2/c1-3-16-13(15)9-11(2)14-10-12-7-5-4-6-8-12/h4-9,14H,3,10H2,1-2H3
• InChIKey: RWPJUWHLVMMSQO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(benzylamino)but-2-enoate
• IUPAC Traditional name: ethyl 3-(benzylamino)but-2-enoate
• Synonyms: Ethyl 3-(benzylamino)but-2-enoate

Database IDs

• CAS Number: 1020-67-3
• MDL Number: MFCD00204484
• PubChem SID: 162044492
• PubChem CID: 5368598

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.0986037
• LogD (pH = 7.4): 2.2681293
• Log P: 2.2707822
• Molar Refractivity: 65.6506 cm^3
• Polarizability: 24.875565 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant