(2R)-1-Phenoxy-2-propanamine | C9H13NO | MD Topology | NMR | X-Ray

Visualize with JSmol

Show Structure

Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)SU7P
FormulaC9H13NO
IUPAC InChI Key
IKYFHRVPKIFGMH-MRVPVSSYSA-N
IUPAC InChI
InChI=1S/C9H13NO/c1-8(10)7-11-9-5-3-2-4-6-9/h2-6,8H,7,10H2,1H3/t8-/m1/s1
IUPAC Name
(2R)-1-(phenoxy)propan-2-amine
Common Name(2R)-1-Phenoxy-2-propanamine
Canonical SMILES (Daylight)
C[C@H](COc1ccccc1)N
Number of atoms24
Net Charge0
Forcefieldmultiple
Molecule ID66135
ChemSpider ID4482152
ChEMBL ID 162135
Visibility Public
Molecule Tags

Format

Molecular Dynamics (MD) Files

Generating ...

X-Ray - Docking Files

Generating ...

NMR Parameters

1H NMR Spectrum

Generating ...

Fragment-Based Charges

No charge assignments available. Use the button above to use OFraMP fragment-based charge assignment.

Topology History

Processing Information

QM Processing Stage

Click table to toggle details.

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:

Parameters are asigned from existing parameters with a set of rules based on atom types and geometry.

 Hessian Based:

Force constant are calculated from the QM potential. New parameters are created when no suitable parameters exists.
Angles
Dihedrals

Data

Current Processing StateCompleted
Total Processing Time8 days, 16:13:13 (hh:mm:ss)

ATB Pipeline Setting

Calculated Solvation Free Energy

Access to this feature is currently restricted

Submit New Solvation Free Energy Computation

Conditions of Use