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1-Benzyl-7a-(3',4'-methylenedioxyphenyl)-octahydroindole

View entire compound with spectra: 1 FTIR, and 1 MS (GC)

1-Benzyl-7a-(3',4'-methylenedioxyphenyl)-octahydroindole
SpectraBase Compound ID L2X1RFXXaak
InChI InChI=1S/C22H25NO2/c1-2-6-17(7-3-1)15-23-13-11-18-8-4-5-12-22(18,23)19-9-10-20-21(14-19)25-16-24-20/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15-16H2
InChIKey NJVJXPVDIUKCHX-UHFFFAOYSA-N
Mol Weight 335.45 g/mol
Molecular Formula C22H25NO2
Exact Mass 335.188529 g/mol

Vapor Phase (Gas) Infrared Spectrum

Vapor Phase (Gas) Infrared Spectrum

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SpectraBase Spectrum ID 7NzveIjpdN1
Name 1-Benzyl-7A-(3',4'-methylenedioxyphenyl)-octahydroindole
Comments Computed using SmartSpectra Model v1.42
Copyright Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass 335.188529047 u
Formula C22H25NO2
InChI InChI=1S/C22H25NO2/c1-2-6-17(7-3-1)15-23-13-11-18-8-4-5-12-22(18,23)19-9-10-20-21(14-19)25-16-24-20/h1-3,6-7,9-10,14,18H,4-5,8,11-13,15-16H2
InChIKey NJVJXPVDIUKCHX-UHFFFAOYSA-N
Molecular Weight 335.447 g/mol
SMILES C12(N(CCC2CCCC1)CC=1C=CC=CC1)C=1C=C2OCOC2=CC1
Spectrum/Structure Validation Score (Vapor Phase IR) 0.811518