2,2-Dimethyl-1-propanamine | C5H13N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)6MJF
FormulaC5H13N
IUPAC InChI Key
XDIAMRVROCPPBK-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3
IUPAC Name
2,2-dimethylpropan-1-amine
Common Name2,2-Dimethyl-1-propanamine
Canonical SMILES (Daylight)
NCC(C)(C)C
Number of atoms19
Net Charge0
Forcefieldmultiple
Molecule ID272707
ChemSpider ID72173
Visibility Public
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Molecular Dynamics (MD) Files

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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 Time10:13:13 (hh:mm:ss)

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