chempirical

3-[[2-(Acetyloxy)ethyl]phenylamino]propanenitrile

C13H16N2O2CAS 22031-33-0232.28 g/mol

Open in Covalent MOL file
OONN
EsterNitrileTertiary amine

Properties

Molecular formula
C13H16N2O2
Molar mass
232.28 g/mol
Exact mass
232.1212 Da
logP
1.97Crippen estimate
Polar surface area
53.3 Ų
H-bond donors / acceptors
0 / 4
Rotatable bonds
6

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
22031-33-0
SMILES
CC(=O)OCCN(CCC#N)c1ccccc1
InChIKey
RRGWFPOSTSQIQE-UHFFFAOYSA-N
InChI
InChI=1S/C13H16N2O2/c1-12(16)17-11-10-15(9-5-8-14)13-6-3-2-4-7-13/h2-4,6-7H,5,9-11H2,1H3

Weigh it out

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Names and synonyms

7 names
  • Propanenitrile, 3-[[2-(acetyloxy)ethyl]phenylamino]-
  • Propionitrile, 3-[N-(2-hydroxyethyl)anilino]-, acetate (ester)
  • Propionitrile, 3-(N-2-hydroxyethylanilino)-, acetate
  • N-Cyanoethyl-N-acetoxyethylaniline
  • N-(β-Acetoxyethyl)-N-(β-cyanoethyl)aniline
  • N-(2-Acetoxyethyl)-N-(2-cyanoethyl)aniline
  • 2-((2-Cyanoethyl)(phenyl)amino)ethylacetate

Work with 3-[[2-(Acetyloxy)ethyl]phenylamino]propanenitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Diacetyl-N-phenyldiethanolamine19249-34-481 % similar N,N-Bis(2-hydroxyethyl)-3-methylaniline diacetate21615-36-161 % similar 3,3′-(Phenylimino)bis[propanenitrile]1555-66-458 % similar 3-[[2-(Acetyloxy)ethyl][4-[2-(2,6-dichloro-4-nitrophenyl)diazenyl]phenyl]amino]propanenitrile12223-23-353 % similar 3-(Ethylphenylamino)propanenitrile148-87-851 % similar 3-(Butylphenylamino)propanenitrile61852-40-251 % similar N-[3-[Bis[2-(acetyloxy)ethyl]amino]phenyl]acetamide27059-08-151 % similar 3-[(2-Hydroxyethyl)phenylamino]propanenitrile92-64-850 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Aminoglutethimide125-84-8 1,1-Dimethylethyl 5-amino-1H-indole-1-carboxylate166104-20-7 1-Boc-6-aminoindole219508-62-0 Melatonin73-31-4 Melatonin8041-44-9

Elsewhere

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