2-Butyl-4-methylquinoline | C14H17N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6BOI
FormulaC14H17N
IUPAC InChI Key
QNXOVJXYNZLMFL-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C14H18N/c1-3-4-7-12-10-11(2)13-8-5-6-9-14(13)15-12/h5-6,8-10,13H,3-4,7H2,1-2H3
IUPAC Name
Common Name2-Butyl-4-methylquinoline
Canonical SMILES (Daylight)
CCCC[C]1=CC(=c2c(=[N]=1)cccc2)C
Number of atoms32
Net Charge0
Forcefieldmultiple
Molecule ID198829
ChemSpider ID440128
ChEMBL ID 9665
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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time34 days, 22:59:59 (hh:mm:ss)

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