Triethylamine → 2-Amino-3-(3,3-dimethylbut-1-ynyl)-5-nitrobenzonitrile

HRID 166778Notes

Reaction equation

HRID 166778 reaction equation
[CH3:14][C:15]([C:16]#[CH:17])([CH3:18])[CH3:19].[CH3:20][CH2:21][N:22]([CH2:23][CH3:24])[CH2:25][CH3:26].[Cu:27][I:28].[NH2:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][c:7]([N+:11](=[O:12])[O-:13])[cH:8][c:9]1[Br:10].[Pd:29]([Cl:30])[Cl:31].[c:32]1([P:33]([c:34]2[cH:35][cH:36][cH:37][cH:38][cH:39]2)[c:40]2[cH:41][cH:42][cH:43][cH:44][cH:45]2)[cH:46][cH:47][cH:48][cH:49][cH:50]1.[c:51]1([P:52]([c:53]2[cH:54][cH:55][cH:56][cH:57][cH:58]2)[c:59]2[cH:60][cH:61][cH:62][cH:63][cH:64]2)[cH:65][cH:66][cH:67][cH:68][cH:69]1>>[NH2:1][c:2]1[c:3]([C:4]#[N:5])[cH:6][c:7]([N+:11](=[O:12])[O-:13])[cH:8][c:9]1[C:17]#[C:16][C:15]([CH3:14])([CH3:18])[CH3:19]

Participants

7

Reactant 6

HCID 8471TriethylamineHCID 11776Triphenylphosphine2×HCID 135123,3-Dimethyl-1-butyneHCID 24290Palladium ChlorideHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 871732-Amino-3-bromo-5-nitrobenzonitrile

Product 1

HCID 591292522-Amino-3-(3,3-dimethylbut-1-ynyl)-5-nitrobenzonitrile

Sources & evidence

ORD record
ord-f04402e04ee84fb3b9ea1b75d25ca1c7
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (9/10)

Reaction notes

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