6-propionyl-2-(dimethylamino)naphthalene | C15H17NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)TW6V
FormulaC15H17NO
IUPAC InChI Key
MPPQGYCZBNURDG-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C15H17NO/c1-4-15(17)13-6-5-12-10-14(16(2)3)8-7-11(12)9-13/h5-10H,4H2,1-3H3
IUPAC Name
1-(6-dimethylaminonaphthalen-2-yl)propan-1-one
Common Name6-propionyl-2-(dimethylamino)naphthalene
Canonical SMILES (Daylight)
CCC(=O)c1ccc2c(c1)ccc(c2)N(C)C
Number of atoms34
Net Charge0
Forcefieldmultiple
Molecule ID248116
ChemSpider ID96896
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 Time7 days, 0:00:59 (hh:mm:ss)

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