2,4-Dimethyl-3-ethylpyrrole

C8H13NCAS 517-22-6123.20 g/mol

Open in Covalent MOL file
NH

Properties

Molecular formula
C8H13N
Molar mass
123.20 g/mol
Exact mass
123.1048 Da
Melting point
0 °C
Boiling point
199 °C
logP
2.19Crippen estimate
Polar surface area
15.8 Ų
H-bond donors / acceptors
1 / 0
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 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
517-22-6
SMILES
CCc1c(C)c[nH]c1C
InChIKey
ZEBBLOXDLGIMEG-UHFFFAOYSA-N
InChI
InChI=1S/C8H13N/c1-4-8-6(2)5-9-7(8)3/h5,9H,4H2,1-3H3
Characterization data

Calculated from the structure, in the form journals print them.

¹H NMR
Predicted ¹H NMR (400 MHz, CDCl₃) δ 8.10 (br s, 1H), 6.39 (s, 1H), 2.63 (q, J = 7.0 Hz, 2H), 2.35 (s, 3H), 2.35 (s, 3H), 1.21 (t, J = 7.0 Hz, 3H).
¹³C NMR
Predicted ¹³C NMR (101 MHz, CDCl₃) δ 126.8, 125.3, 118.7, 116.8, 28.9, 19.8, 19.8, 16.1.
[M + H]+
[M + H]+ Calcd for C8H14N 124.1121
[M + Na]+
[M + Na]+ Calcd for C8H13NNa 146.0940
[M − H]−
[M − H]− Calcd for C8H12N 122.0975
Elemental analysis
Anal. Calcd for C8H13N: C, 77.99; H, 10.64; N, 11.37.

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Names and synonyms

9 names
  • 1H-Pyrrole, 3-ethyl-2,4-dimethyl-
  • Pyrrole, 3-ethyl-2,4-dimethyl-
  • 3-Ethyl-2,4-dimethyl-1H-pyrrole
  • Cryptopyrrole
  • Kryptopyrrole
  • 3-Ethyl-2,4-dimethylpyrrole
  • Kryptopyrrol
  • NSC 62025
  • 2,4-Dimethyl-3-ethyl-1H-pyrrole

Reactions

Work with 2,4-Dimethyl-3-ethylpyrrole

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

3-tert-Butyl-2,4-dimethyl-1H-pyrrole151464-91-442 % similar Ethyl 2,4-dimethyl-1H-pyrrole-3-carboxylate2199-51-139 % similar 1-(2,4-Dimethyl-1H-pyrrol-3-yl)ethanone2386-25-638 % similar 1-Ethyl-2-methylbenzene611-14-332 % similar Skatole83-34-130 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2,3,4,5-Tetramethylpyrrole1003-90-3 3,4-Diethylpyrrole16200-52-5 5-Norbonene-2-methanamine95-10-3

Elsewhere

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