3-[(4-ethoxyphenyl)amino]propanenitrile

• ChemBase ID: 231315
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N#CCCNc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)NCCC#N
• InChI: InChI=1S/C11H14N2O/c1-2-14-11-6-4-10(5-7-11)13-9-3-8-12/h4-7,13H,2-3,9H2,1H3
• InChIKey: YVJDQKHVINLCOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-ethoxyphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[(4-ethoxyphenyl)amino]propanenitrile
• Synonyms: 3-(4-Ethoxy-phenylamino)-propionitrile

Database IDs

• CAS Number: 23609-20-3
• MDL Number: MFCD00552983
• PubChem SID: 164287225
• PubChem CID: 152647

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1188189
• LogD (pH = 7.4): 1.4127009
• Log P: 1.4181056
• Molar Refractivity: 57.2269 cm^3
• Polarizability: 21.191174 Å^3
• Polar Surface Area: 45.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.783

Product Information

• Purity: 95%