Hydrochloric Acid → 5-[(3-Trifluoromethylphenethyl)-methylamino]-2-(3,5-dimethoxyphenyl)-2-isopropylvaleronitrile

HRID 296153Notes

Reaction equation

HRID 296153 reaction equation
[CH3:1][O:2][c:3]1[cH:4][c:5]([C:11]([C:12]#[N:13])([CH2:14][CH2:15][CH2:16][NH:17][CH3:18])[CH:19]([CH3:20])[CH3:21])[cH:6][c:7]([O:9][CH3:10])[cH:8]1.[CH3:38][C:39]([NH:40][CH2:41][CH2:42][CH2:43][Cl:44])=[O:45].[CH3:62][c:63]1[cH:64][cH:65][cH:66][cH:67][cH:68]1.[CH:22]([CH:23]([c:24]1[cH:25][c:26]([O:27][CH3:28])[cH:29][c:30]([O:31][CH3:32])[cH:33]1)[C:34]#[N:35])([CH3:36])[CH3:37].[ClH:48].[F:49][C:50]([c:51]1[cH:52][c:53]([CH2:57][CH:58]=[O:59])[cH:54][cH:55][cH:56]1)([F:60])[F:61].[H-:46].[Na+:47]>>[CH3:1][O:2][c:3]1[cH:4][c:5]([C:11]([C:12]#[N:13])([CH2:14][CH2:15][CH2:16][N:17]([CH3:18])[CH2:58][CH2:57][c:53]2[cH:52][c:51]([C:50]([F:49])([F:60])[F:61])[cH:56][cH:55][cH:54]2)[CH:19]([CH3:20])[CH3:21])[cH:6][c:7]([O:9][CH3:10])[cH:8]1

Participants

9

Reactant 8

HCID 313Hydrochloric AcidHCID 923Sodium ionHCID 1140TolueneHCID 166653HydrideHCID 3361051N-(3-chloropropyl)acetamideHCID 14183624alpha-Isopropyl-3,5-dimethoxyphenylacetonitrileHCID 212463392-(3-(Trifluoromethyl)phenyl)acetaldehydeHCID 221584772-(3,5-Dimethoxyphenyl)-2-isopropyl-5-methylaminovaleronitrile

Product 1

HCID 139233825-[(3-Trifluoromethylphenethyl)-methylamino]-2-(3,5-dimethoxyphenyl)-2-isopropylvaleronitrile

Sources & evidence

ORD record
ord-3b06570a6b5748838eee69d4fe1c69c9
Source dataset
Training data from https://doi.org/10.1039/C8SC04228D (8/10)

Reaction notes

Loading…