1-[(1R,2R)-2-Phenylcyclopropyl]methanamine | C10H13N | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)VP9P
FormulaC10H13N
IUPAC InChI Key
ATTLDOZXPZCOGK-UWVGGRQHSA-N
IUPAC InChI
InChI=1S/C10H13N/c11-7-9-6-10(9)8-4-2-1-3-5-8/h1-5,9-10H,6-7,11H2/t9-,10-/m0/s1
IUPAC Name
[(1R,2R)-2-phenylcyclopropyl]methanamine
Common Name1-[(1R,2R)-2-Phenylcyclopropyl]methanamine
Canonical SMILES (Daylight)
NC[C@@H]1C[C@H]1c1ccccc1
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID67586
ChemSpider ID9575751
ChEMBL ID 1186092
Visibility Public
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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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Current Processing StateCompleted
Total Processing Time9 days, 14:36:33 (hh:mm:ss)

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