(2S)-N,6-Dimethyl-5-hepten-2-amine | C9H19N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)NREZ
FormulaC9H19N
IUPAC InChI Key
XVQUOJBERHHONY-VIFPVBQESA-N
IUPAC InChI
InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3/t9-/m0/s1
IUPAC Name
(2S)-N,6-dimethylhept-5-en-2-amine
Common Name(2S)-N,6-Dimethyl-5-hepten-2-amine
Canonical SMILES (Daylight)
CN[C@H](CCC=C(C)C)C
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID152915
ChemSpider ID5036867
ChEMBL ID 2219766
Visibility Public
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1H NMR Spectrum

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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 Time2 days, 9:36:07 (hh:mm:ss)

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