| SpectraBase Spectrum ID |
CLlEUVSrd36 |
| Name |
N-[1,2-(3,4-Dimethoxyphenyl)ethyl]-2-phenylsulfanylethylamine |
| Comments |
Computed using SmartSpectra Model v1.42 |
| Copyright |
Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved. |
| Exact Mass |
453.197379652 u |
| Formula |
C26H31NO4S |
| InChI |
InChI=1S/C26H31NO4S/c1-28-23-12-10-19(17-25(23)30-3)16-22(20-11-13-24(29-2)26(18-20)31-4)27-14-15-32-21-8-6-5-7-9-21/h5-13,17-18,22,27H,14-16H2,1-4H3 |
| InChIKey |
WPWDBOQWYKJTKM-UHFFFAOYSA-N |
| Molecular Weight |
453.597 g/mol |
| SMILES |
C1(=CC(OC)=C(C=C1)OC)C(CC1=CC(OC)=C(C=C1)OC)NCCSC=1C=CC=CC1 |
| Spectrum/Structure Validation Score (Vapor Phase IR) |
0.95413 |
![N-[1,2-(3,4-Dimethoxyphenyl)ethyl]-2-phenylsulfanylethylamine](/api/spectrum/CLlEUVSrd36/structure.png?h=300&w=458 "N-[1,2-(3,4-Dimethoxyphenyl)ethyl]-2-phenylsulfanylethylamine")
