Acetate → 3-[[6,6-Dimethylhept-2-en-4-ynyl(propyl)amino]methyl]phenol

HRID 686444Notes

Reaction equation

HRID 686444 reaction equation
[C:41]([CH3:42])([CH3:43])([CH3:44])[C:45]#[CH:46].[C:49]([O-:50])(=[O:51])[CH3:52].[C:54]([O-:55])(=[O:56])[CH3:57].[CH2:36]([NH2:37])[CH2:38][CH2:39][CH3:40].[Cl:1][CH:2]=[CH:3][CH2:4][N:5]([CH2:6][CH2:7][CH3:8])[CH2:9][c:10]1[cH:11][c:12]([OH:16])[cH:13][cH:14][cH:15]1.[Cu:47][I:48].[O:58]1[CH2:59][CH2:60][CH2:61][CH2:62]1.[Pd+2:53].[c:17]1([P:18]([c:19]2[cH:20][cH:21][cH:22][cH:23][cH:24]2)[c:25]2[cH:26][cH:27][cH:28][cH:29][cH:30]2)[cH:31][cH:32][cH:33][cH:34][cH:35]1>>[CH:2](=[CH:3][CH2:4][N:5]([CH2:6][CH2:7][CH3:8])[CH2:9][c:10]1[cH:11][c:12]([OH:16])[cH:13][cH:14][cH:15]1)[C:46]#[C:45][C:41]([CH3:42])([CH3:43])[CH3:44]

Participants

9

Reactant 8

HCID 175Acetate2×HCID 8007ButylamineHCID 8028TetrahydrofuranHCID 11776TriphenylphosphineHCID 135123,3-Dimethyl-1-butyneHCID 24350Copper(1+) iodide; Copper(I) iodide; Cuprous iodide; Cuprous iodide (CuI)HCID 105144Allyl(1,3-bis(2,6-diisopropylphenyl)imidazol-2-ylidene)chloropalladium(II)HCID 538915373-[[3-Chloroprop-2-enyl(propyl)amino]methyl]phenol

Product 1

HCID 538292493-[[6,6-Dimethylhept-2-en-4-ynyl(propyl)amino]methyl]phenol

Sources & evidence

ORD record
ord-df4676cb71b2478cbbc2fa6202531b77
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (3/10)

Reaction notes

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