C16H25NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)259H
FormulaC16H25NO
IUPAC InChI Key
WXJQPCRWHIIFSP-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C16H25NO/c1-13(2)15-7-6-14(3)16(12-15)18-11-10-17-8-4-5-9-17/h6-7,12-13H,4-5,8-11H2,1-3H3
IUPAC Name
1-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]pyrrolidine
Common Name
Canonical SMILES (Daylight)
CC(c1ccc(c(c1)OCCN1CCCC1)C)C
Number of atoms43
Net Charge0
Forcefieldmultiple
Molecule ID1719511
ChEMBL ID 1331699
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 Time1:39:27 (hh:mm:ss)

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