3-[ethyl(phenyl)amino]propanenitrile

• ChemBase ID: 92391
• Molecular Formular: C11H14N2
• Molecular Mass: 174.24226
• Monoisotopic Mass: 174.11569846
• SMILES: N(c1ccccc1)(CC)CCC#N
• Canonical SMILES: N#CCCN(c1ccccc1)CC
• InChI: InChI=1S/C11H14N2/c1-2-13(10-6-9-12)11-7-4-3-5-8-11/h3-5,7-8H,2,6,10H2,1H3
• InChIKey: WYRNRZQRKCXPLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[ethyl(phenyl)amino]propanenitrile
• IUPAC Traditional name: 3-[ethyl(phenyl)amino]propanenitrile
• Synonyms: N-CYANOETHYL-N-ETHYLANILINE; 3-(N-Ethyl-N-phenylamino)propionitrile; N-(2-Cyanoethyl)-N-ethylaniline

Database IDs

• CAS Number: 148-87-8
• MDL Number: MFCD00019858
• PubChem SID: 162079089
• PubChem CID: 8995

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1878552
• LogD (pH = 7.4): 2.2107427
• Log P: 2.2110426
• Molar Refractivity: 54.9985 cm^3
• Polarizability: 20.53105 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05206935

MP Biomedicals Rare Chemical collection