(2E)-3-(4-chlorophenyl)-3-(ethylamino)prop-2-enenitrile

• ChemBase ID: 254340
• Molecular Formular: C11H11ClN2
• Molecular Mass: 206.67144
• Monoisotopic Mass: 206.06107604
• SMILES: N#C/C=C(\c1ccc(cc1)Cl)/NCC
• Canonical SMILES: CCN/C(=C/C#N)/c1ccc(cc1)Cl
• InChI: InChI=1S/C11H11ClN2/c1-2-14-11(7-8-13)9-3-5-10(12)6-4-9/h3-7,14H,2H2,1H3/b11-7+
• InChIKey: ROLPWUVGLLOROI-YRNVUSSQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-chlorophenyl)-3-(ethylamino)prop-2-enenitrile
• IUPAC Traditional name: (2E)-3-(4-chlorophenyl)-3-(ethylamino)prop-2-enenitrile
• Synonyms: 3-(4-chlorophenyl)-3-(ethylamino)acrylonitrile

Database IDs

• MDL Number: MFCD09802142
• PubChem SID: 164310250
• PubChem CID: 43810471

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.3625197
• LogD (pH = 7.4): 2.363396
• Log P: 2.363407
• Molar Refractivity: 59.917 cm^3
• Polarizability: 22.199896 Å^3
• Polar Surface Area: 35.82 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.648

Product Information

• Purity: 95%