4-Bromophenethylamine | C8H10BrN | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)HG1E
FormulaC8H10BrN
IUPAC InChI Key
ZSZCXAOQVBEPME-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C8H10BrN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
IUPAC Name
2-(4-bromophenyl)ethanamine
Common Name4-Bromophenethylamine
Canonical SMILES (Daylight)
NCCc1ccc(cc1)Br
Number of atoms20
Net Charge0
Forcefieldmultiple
Molecule ID49222
ChemSpider ID465176
ChEMBL ID 476516
Visibility Public
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Molecular Dynamics (MD) Files

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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 Time4:08:24 (hh:mm:ss)

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