7-Chloro-N-[(1R)-1-phenylethyl]-4-quinolinamine | C17H15ClN2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)71GK
FormulaC17H15ClN2
IUPAC InChI Key
VZMVAKPGTHDYFF-KEKZHRQWSA-N
IUPAC InChI
InChI=1S/C17H16ClN2/c1-12(13-5-3-2-4-6-13)20-16-9-10-19-17-11-14(18)7-8-15(16)17/h2-12,15,20H,1H3/t12-,15?/m1/s1
IUPAC Name
Common Name7-Chloro-N-[(1R)-1-phenylethyl]-4-quinolinamine
Canonical SMILES (Daylight)
ClC1=CC2=[N]=CC=C([C@H]2C=C1)N[C@@H](c1ccccc1)C
Number of atoms35
Net Charge0
Forcefieldmultiple
Molecule ID332752
ChemSpider ID26628752
ChEMBL ID 1812337
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time1 day, 10:10:27 (hh:mm:ss)

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