C17H21ClN2O2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)QJ10
FormulaC17H21ClN2O2
IUPAC InChI Key
RJZTWXJZJUSSFE-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C17H21ClN2O2/c1-3-21-16-10-13(9-15(18)17(16)22-4-2)11-19-12-14-7-5-6-8-20-14/h5-10,19H,3-4,11-12H2,1-2H3
IUPAC Name
1-(3-chloro-4,5-diethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine
Common Name
Canonical SMILES (Daylight)
CCOc1cc(CNC[C]2=CC=CC=[N]=2)cc(c1OCC)Cl
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1735805
ChEMBL ID 1740229
Visibility Public
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1H NMR Spectrum

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
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Current Processing StateCompleted
Total Processing Time1:46:45 (hh:mm:ss)

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