2-(1,1-Dimethylethyl)-1H-indole

C₁₂H₁₅NCAS 1805-65-8173.26 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₂H₁₅N
Molar mass: 173.26 g/mol
Exact mass: 173.1204 Da
Melting point: 65–69 °C
Boiling point: 85–95 °C (at 0.05 Torr)
logP: 3.47Crippen estimate
Polar surface area: 15.8 Å²
H-bond donors / acceptors: 1 / 0
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H312 Harmful in contact with skin50% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled50% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, 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

1805-65-8

SMILES

CC(C)(C)c1cc2ccccc2[nH]1

InChIKey

WVPGIDWFLXGCLA-UHFFFAOYSA-N

InChI

InChI=1S/C12H15N/c1-12(2,3)11-8-9-6-4-5-7-10(9)13-11/h4-8,13H,1-3H3

Weigh it out

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

Names and synonyms

4 names

1H-Indole, 2-(1,1-dimethylethyl)-
Indole, 2-tert-butyl-
2-tert-Butylindole
2-tert-Butyl-1H-indole

Work with 2-(1,1-Dimethylethyl)-1H-indole

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

2-Methylindole95-20-555 % similar 2-(tert-Butyl)-5-nitro-1H-indole174274-85-249 % similar 2-Phenylindole948-65-245 % similar Indole-2-carboxaldehyde19005-93-741 % similar 2-(2-Naphthyl)indole23746-81-841 % similar (1H-Indol-2-yl)methanol24621-70-341 % similar 2-Aminoquinoline580-22-341 % similar 2-(4-Chlorophenyl)-1H-indole1211-35-439 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

1,3,3-Trimethyl-2-methyleneindoline118-12-7 2,2,4-Trimethyl-1,2-dihydroquinoline147-47-7 2,3,3,5-Tetramethyl-3H-indole25981-82-2 2,2,4-Trimethyl-1,2-dihydroquinoline polymer26780-96-1 (4-tert-Butylphenyl)acetonitrile3288-99-1 1-Benzyl-1,2,3,6-tetrahydropyridine40240-12-8 4'-Diethylaminophenyl acetylene41876-70-4 Julolidine479-59-4

Elsewhere

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