3-[Ethyl(4-formyl-3-methylphenyl)amino]propanenitrile

C₁₃H₁₆N₂OCAS 119-97-1216.28 g/mol

Open in Covalent MOL file

Aldehyde Nitrile Tertiary amine

Properties

Molecular formula: C₁₃H₁₆N₂O
Molar mass: 216.28 g/mol
Exact mass: 216.1263 Da
Melting point: 60–61 °C
logP: 2.55Crippen estimate
Polar surface area: 44.1 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 39 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

119-97-1

SMILES

CCN(CCC#N)c1ccc(C=O)c(C)c1

InChIKey

VTXVKMVZEXXUIC-UHFFFAOYSA-N

InChI

InChI=1S/C13H16N2O/c1-3-15(8-4-7-14)13-6-5-12(10-16)11(2)9-13/h5-6,9-10H,3-4,8H2,1-2H3

Weigh it out

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Names and synonyms

5 names

Propanenitrile, 3-[ethyl(4-formyl-3-methylphenyl)amino]-
Propionitrile, 3-(N-ethyl-4-formyl-m-toluidino)-
o-Tolualdehyde, 4-[(2-cyanoethyl)ethylamino]-
2-Methyl-N-ethyl-N-(2-cyanoethyl)-4-aminobenzaldehyde
3-(Ethyl(4-formyl-3-methylphenyl)amino)propiononitrile

Work with 3-[Ethyl(4-formyl-3-methylphenyl)amino]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

4-(Diethylamino)-2-methylbenzaldehyde92-14-873 % similar 4-(Ethyl(2-hydroxyethyl)amino)-o-tolualdehyde21850-52-269 % similar 3-(Ethyl(3-methylphenyl)amino)propanenitrile148-69-653 % similar 3-(Ethylphenylamino)propanenitrile148-87-851 % similar 4-(Diethylamino)-2-hydroxybenzaldehyde17754-90-450 % similar 3-[(4-Formylphenyl)methylamino]propanenitrile94-21-345 % similar 2,4-Dimethylbenzaldehyde15764-16-644 % similar 4-Chloro-2-methylbenzaldehyde40137-29-942 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(4-Methylpiperidin-4-yl)benzo[D]oxazole1341609-27-5 4-Hydroxy-1-(phenylmethyl)-4-piperidinecarbonitrile6094-60-6

Elsewhere

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