3-[ethyl(4-formylphenyl)amino]propanenitrile

• ChemBase ID: 288420
• Molecular Formular: C12H14N2O
• Molecular Mass: 202.25236
• Monoisotopic Mass: 202.11061308
• SMILES: CCN(CCC#N)c1ccc(C=O)cc1
• Canonical SMILES: N#CCCN(c1ccc(cc1)C=O)CC
• InChI: InChI=1S/C12H14N2O/c1-2-14(9-3-8-13)12-6-4-11(10-15)5-7-12/h4-7,10H,2-3,9H2,1H3
• InChIKey: SGTAWMQTFNSGLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(4-formylphenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[ethyl(4-formylphenyl)amino]propanenitrile
• Synonyms: 3-(Ethyl(4-formylphenyl)amino)propanenitrile

Database IDs

• CAS Number: 27914-15-4
• MDL Number: MFCD00053088
• PubChem SID: 180673951
• PubChem CID: 3031185

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9227517
• LogD (pH = 7.4): 1.9235349
• Log P: 1.9235449
• Molar Refractivity: 61.5825 cm^3
• Polarizability: 22.40819 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%