(2R)-2-[(4-Pyridinylmethyl)amino]-1-butanol | C10H16N2O | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)3F4T
FormulaC10H16N2O
IUPAC InChI Key
YFTGXBQNKAOAKD-SNVBAGLBSA-N
IUPAC InChI
InChI=1S/C10H17N2O/c1-2-10(8-13)12-7-9-3-5-11-6-4-9/h3,5-6,10,12-13H,2,4,7-8H2,1H3/t10-/m1/s1
IUPAC Name
Common Name(2R)-2-[(4-Pyridinylmethyl)amino]-1-butanol
Canonical SMILES (Daylight)
CC[C@@H](NCC1=CC=[N]=[CH]=C1)CO
Number of atoms29
Net Charge0
Forcefieldmultiple
Molecule ID151360
ChemSpider ID28499677
ChEMBL ID 1934019
Visibility Public
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Format

Molecular Dynamics (MD) Files

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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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
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time10:08:29 (hh:mm:ss)

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