C19H21ClN2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)2P5I
FormulaC19H21ClN2
IUPAC InChI Key
JTTRMRVAJJPFAC-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C19H23ClN2/c20-14-10-8-13(9-11-14)12-22-17-6-2-1-4-15(17)19(21)16-5-3-7-18(16)22/h8-11,18H,1-7,12,21H2
IUPAC Name
Common Name
Canonical SMILES (Daylight)
Clc1ccc(cc1)CN1[C@H]2C(=C(N)C3=C1CCCC3)CCC2
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1713784
ChEMBL ID 587221
Visibility Public
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NMR Parameters

1H NMR Spectrum

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Processing Information

QM Processing Stage

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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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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:10:26 (hh:mm:ss)

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