3-[3-Methyl-3-[(phenylmethyl)amino]pent-1-ynyl]benzoic acid methyl ester

SpectraBase Compound ID	LijnPbScgWd
InChI	InChI=1S/C21H23NO2/c1-4-21(2,22-16-18-9-6-5-7-10-18)14-13-17-11-8-12-19(15-17)20(23)24-3/h5-12,15,22H,4,16H2,1-3H3
InChIKey	AYSKYVHEROYKDU-UHFFFAOYSA-N Google Search
Mol Weight	321.42 g/mol
Molecular Formula	C21H23NO2
Exact Mass	321.172879 g/mol

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SpectraBase Spectrum ID	7Qfw58rk8bq
Name	3-[3-Methyl-3-[(phenylmethyl)amino]pent-1-ynyl]benzoic acid methyl ester
Comments	Computed using SmartSpectra Model v1.42
Copyright	Copyright © 2024-2025 John Wiley & Sons, Inc. All Rights Reserved.
Exact Mass	321.172878983 u
Formula	C21H23NO2
InChI	InChI=1S/C21H23NO2/c1-4-21(2,22-16-18-9-6-5-7-10-18)14-13-17-11-8-12-19(15-17)20(23)24-3/h5-12,15,22H,4,16H2,1-3H3
InChIKey	AYSKYVHEROYKDU-UHFFFAOYSA-N
Molecular Weight	321.420 g/mol
SMILES	C(C=1C=C(C=CC1)C#CC(CC)(C)NCC=1C=CC=CC1)(=O)OC
Spectrum/Structure Validation Score (Vapor Phase IR)	0.886721