(2S)-1-(2,6-Dimethylphenoxy)-2-propanamine | C11H18NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LMT6
FormulaC11H18NO
IUPAC InChI Key
HKXHRNWZGYVUFZ-JTQLQIEISA-N
IUPAC InChI
InChI=1S/C11H18NO/c1-8-5-4-6-9(2)11(8)13-7-10(3)12/h4-6,10H,7H2,1-3,12H3/t10-/m0/s1
IUPAC Name
Common Name(2S)-1-(2,6-Dimethylphenoxy)-2-propanamine
Canonical SMILES (Daylight)
C[C@@H](COc1c(C)cccc1C)[NH3]
Number of atoms31
Net Charge1
Forcefieldmultiple
Molecule ID574376
ChemSpider ID161159
ChEMBL ID 146855
Clinial Phase (ChEMBL) 4
Visibility Public
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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 Time5 days, 21:26:25 (hh:mm:ss)

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