N-Allyl-N-(benzo[D][1,3]dioxol-5-ylmethyl)-1-cyclopropyl-4,4-dimethylpent-1-yn-3-amine

SpectraBase Compound ID	1gDwMBqBOS8
InChI	InChI=1S/C21H27NO2/c1-5-12-22(20(21(2,3)4)11-9-16-6-7-16)14-17-8-10-18-19(13-17)24-15-23-18/h5,8,10,13,16,20H,1,6-7,12,14-15H2,2-4H3
InChIKey	XIVMCQFTMLZEHN-UHFFFAOYSA-N Google Search
Mol Weight	325.45 g/mol
Molecular Formula	C21H27NO2
Exact Mass	325.204179 g/mol

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SpectraBase Spectrum ID	Kc9a9S5bNHa
Name	N-Allyl-N-(benzo[D][1,3]dioxol-5-ylmethyl)-1-cyclopropyl-4,4-dimethylpent-1-yn-3-amine
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	325.204179111 u
Formula	C21H27NO2
InChI	InChI=1S/C21H27NO2/c1-5-12-22(20(21(2,3)4)11-9-16-6-7-16)14-17-8-10-18-19(13-17)24-15-23-18/h5,8,10,13,16,20H,1,6-7,12,14-15H2,2-4H3
InChIKey	XIVMCQFTMLZEHN-UHFFFAOYSA-N
Molecular Weight	325.452 g/mol
SMILES	C(#CC(C(C)(C)C)N(CC1=CC=C2OCOC2=C1)CC=C)C1CC1
Spectrum/Structure Validation Score (Vapor Phase IR)	0.970106