chempirical

3,4-Diethoxybenzeneacetonitrile

C12H15NO2CAS 27472-21-5205.26 g/mol

Open in Covalent MOL file
ONO
EtherNitrile

Properties

Molecular formula
C12H15NO2
Molar mass
205.26 g/mol
Exact mass
205.1103 Da
Melting point
37 °C
Boiling point
175–180 °C
logP
2.55Crippen estimate
Polar surface area
42.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
27472-21-5
SMILES
CCOc1ccc(CC#N)cc1OCC
InChIKey
OBDKFHFLERWBBI-UHFFFAOYSA-N
InChI
InChI=1S/C12H15NO2/c1-3-14-11-6-5-10(7-8-13)9-12(11)15-4-2/h5-6,9H,3-4,7H2,1-2H3

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Names and synonyms

5 names
  • Benzeneacetonitrile, 3,4-diethoxy-
  • Acetonitrile, (3,4-diethoxyphenyl)-
  • 3,4-Diethoxyphenylacetonitrile
  • 3,4-Diethoxybenzyl cyanide
  • 2-(3,4-Diethoxyphenyl)acetonitrile

Work with 3,4-Diethoxybenzeneacetonitrile

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,3-Benzodioxole-5-acetonitrile4439-02-572 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-460 % similar 3,4-Diethoxybenzeneethanamine61381-04-254 % similar 1,2-Diethoxybenzene2050-46-653 % similar 2,2-Difluoro-1,3-benzodioxole-5-acetonitrile68119-31-351 % similar (4-Hydroxy-3-methoxyphenyl)acetonitrile4468-59-150 % similar 3,4-Diethoxybenzeneacetic acid38464-04-949 % similar 3-Ethoxy-4-methoxybenzonitrile60758-86-348 % similar

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

Same formula

N-Phenyl-isobutyloylacetamide124401-38-3 Methyl 4-pyrrolidin-1-ylbenzoate129414-26-2 1-Benzyl-2-(methoxycarbonyl)azetidine18085-37-5 4-Phenyl-4-piperidinecarboxylic acid3627-45-0 4′-Morpholinoacetophenone39910-98-0 Ethyl 3-(phenylamino)-2-butenoate6287-35-0 N-(2,4-Dimethylphenyl)-3-oxobutanamide97-36-9

Elsewhere

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