R-(-)-sec-Butylamine | C4H12N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)ULMW
FormulaC4H12N
IUPAC InChI Key
RXHIJWXXYXFKFZ-SCSAIBSYSA-N
IUPAC InChI
InChI=1S/C4H12N/c1-3-4(2)5/h4H,3H2,1-2,5H3/t4-/m1/s1
IUPAC Name
Common NameR-(-)-sec-Butylamine
Canonical SMILES (Daylight)
CC[C@H]([NH3])C
Number of atoms17
Net Charge1
Forcefieldmultiple
Molecule ID101841
ChemSpider ID2006669
ChEMBL ID 3186956
Visibility Public
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NMR Parameters

1H NMR Spectrum

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Current Processing StateCompleted
Total Processing Time4:00:01 (hh:mm:ss)

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