2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile

C₁₃H₁₇NO₂CAS 20850-49-1219.28 g/mol

Open in Covalent MOL file

Ether Nitrile

Properties

Molecular formula: C₁₃H₁₇NO₂
Molar mass: 219.28 g/mol
Exact mass: 219.1259 Da
Melting point: 49–51 °C
Boiling point: 160–166 °C (at 6 Torr)
logP: 2.97Crippen estimate
Polar surface area: 42.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed25% of notifiers
H302 Harmful if swallowed75% of notifiers
H315 Causes skin irritation25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H332 Harmful if inhaled25% of notifiers
H335 May cause respiratory irritation25% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

20850-49-1

SMILES

COc1ccc(C(C#N)C(C)C)cc1OC

InChIKey

NFXAXMOAVPLEBH-UHFFFAOYSA-N

InChI

InChI=1S/C13H17NO2/c1-9(2)11(8-14)10-5-6-12(15-3)13(7-10)16-4/h5-7,9,11H,1-4H3

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

11 names

Benzeneacetonitrile, 3,4-dimethoxy-α-(1-methylethyl)-
Butyronitrile, 2-(3,4-dimethoxyphenyl)-3-methyl-
3,4-Dimethoxy-α-(1-methylethyl)benzeneacetonitrile
2-(3,4-Dimethoxyphenyl)-3-methylbutyronitrile
2-(3,4-Dimethoxyphenyl)-2-isopropylacetonitrile
α-Isopropylveratryl cyanide
(±)-2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile
(±)-3,4-Dimethoxy-α-isopropylbenzeneacetonitrile
α-Isopropylhomoveratronitrile
Isopropyl(3,4-dimethoxyphenyl)acetonitrile
3-Methyl-2-(3,4-dimethoxyphenyl)butyronitrile

Work with 2-(3,4-Dimethoxyphenyl)-3-methylbutanenitrile

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

4-Chloro-α-(1-methylethyl)benzeneacetonitrile2012-81-951 % similar 3,4-Dimethoxybenzonitrile2024-83-146 % similar (+)-Eudesmin29106-36-344 % similar (-)-Eudesmin526-06-744 % similar 3,4-Dimethoxybenzeneacetonitrile93-17-441 % similar (±)-Fargesin31008-19-241 % similar 3,4-Dimethoxyaniline6315-89-541 % similar 3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-triene-7-carbonitrile35202-54-140 % similar

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

Same formula

1-Benzylpiperidine-4-carboxylic acid10315-07-8 Methyl N-benzyl-3-pyrrolidinecarboxylate17012-21-4 α-Phenyl-2-piperidineacetic acid19395-41-6 cis-3-Hexenyl anthranilate65405-76-7 Cyclohexyl anthranilate7779-16-0

Elsewhere

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