3-amino-3-(4-ethylphenyl)prop-2-enenitrile

• ChemBase ID: 87899
• Molecular Formular: C11H12N2
• Molecular Mass: 172.22638
• Monoisotopic Mass: 172.10004839
• SMILES: N/C(=C\C#N)/c1ccc(cc1)CC
• Canonical SMILES: CCc1ccc(cc1)/C(=C/C#N)/N
• InChI: InChI=1S/C11H12N2/c1-2-9-3-5-10(6-4-9)11(13)7-8-12/h3-7H,2,13H2,1H3
• InChIKey: AGVQRABGGDOKMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(4-ethylphenyl)prop-2-enenitrile
• IUPAC Traditional name: 3-amino-3-(4-ethylphenyl)prop-2-enenitrile
• Synonyms: 3-Amino-3-(4-ethylphenyl)acrylonitrile

Database IDs

• CAS Number: 952183-22-1
• MDL Number: MFCD09607902
• PubChem SID: 162074939
• PubChem CID: 44119157

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.9274819
• LogD (pH = 7.4): 1.927958
• Log P: 1.9279641
• Molar Refractivity: 55.2312 cm^3
• Polarizability: 20.280727 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88-90°C

Safety Information

• Storage Warning: Irritant