2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide

C13H18BrN3O — CID 107279407

IUPAC2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1Br
InChIInChI=1S/C13H18BrN3O/c1-8-6-17(7-9(2)18-8)10-3-4-11(13(15)16)12(14)5-10/h3-5,8-9H,6-7H2,1-2H3,(H3,15,16)/t8-,9+
InChIKeyIILNRYAFYXPCNX-DTORHVGOSA-N
MW312.21 g/mol
LogP2.35
Rot. Bonds2

About 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide

2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide (PubChem CID 107279407) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide
PubChem CID107279407
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC Name2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1Br
InChIInChI=1S/C13H18BrN3O/c1-8-6-17(7-9(2)18-8)10-3-4-11(13(15)16)12(14)5-10/h3-5,8-9H,6-7H2,1-2H3,(H3,15,16)/t8-,9+
InChIKeyIILNRYAFYXPCNX-DTORHVGOSA-N
XLogP2.35
TPSA62.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide?
The IUPAC name of 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide (CID 107279407) is 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N2C[C@@H](C)O[C@@H](C)C2)cc1Br.
What is the InChIKey of 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide?
The InChIKey is IILNRYAFYXPCNX-DTORHVGOSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-8-6-17(7-9(2)18-8)10-3-4-11(13(15)16)12(14)5-10/h3-5,8-9H,6-7H2,1-2H3,(H3,15,16)/t8-,9+.
What are the key properties of 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide?
2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide has a molecular weight of 312.21 g/mol, XLogP of 2.35, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]benzenecarboximidamide is sourced from PubChem (CID 107279407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).