(R,R)-(-)-1,2-Diaminocyclohexane | C6H14N2 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)LYYA
FormulaC6H14N2
IUPAC InChI Key
SSJXIUAHEKJCMH-PHDIDXHHSA-N
IUPAC InChI
InChI=1S/C6H14N2/c7-5-3-1-2-4-6(5)8/h5-6H,1-4,7-8H2/t5-,6-/m1/s1
IUPAC Name
(1R,2R)-cyclohexane-1,2-diamine
Common Name(R,R)-(-)-1,2-Diaminocyclohexane
Canonical SMILES (Daylight)
N[C@@H]1CCCC[C@H]1N
Number of atoms22
Net Charge0
Forcefieldmultiple
Molecule ID37771
ChemSpider ID39882
ChEMBL ID 1356279
Visibility Public
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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
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Current Processing StateCompleted
Total Processing Time4:33:05 (hh:mm:ss)

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