N-[(2S)-Tetrahydro-2-furanylmethyl]-1-butanamine | C9H20NO | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ZSRJ
FormulaC9H20NO
IUPAC InChI Key
KNSVAANUGHZVEF-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C9H20NO/c1-2-3-6-10-8-9-5-4-7-11-9/h9H,2-8,10H2,1H3/t9-/m0/s1
IUPAC Name
Common NameN-[(2S)-Tetrahydro-2-furanylmethyl]-1-butanamine
Canonical SMILES (Daylight)
CCCC[NH2]C[C@@H]1CCCO1
Number of atoms31
Net Charge1
Forcefieldmultiple
Molecule ID101146
ChemSpider ID50787387
ChEMBL ID 1431284
Visibility Public
Molecule Tags

Format

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
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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time23:53:43 (hh:mm:ss)

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