5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide

C13H20BrN3O — CID 114893089

IUPAC5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N(CC)CC(C)(C)O
InChIInChI=1S/C13H20BrN3O/c1-4-17(8-13(2,3)18)11-6-5-9(14)7-10(11)12(15)16/h5-7,18H,4,8H2,1-3H3,(H3,15,16)
InChIKeyKDYWQRDJCWKFEM-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.33
Rot. Bonds5

About 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide

5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide (PubChem CID 114893089) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
PubChem CID114893089
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cc(Br)ccc1N(CC)CC(C)(C)O
InChIInChI=1S/C13H20BrN3O/c1-4-17(8-13(2,3)18)11-6-5-9(14)7-10(11)12(15)16/h5-7,18H,4,8H2,1-3H3,(H3,15,16)
InChIKeyKDYWQRDJCWKFEM-UHFFFAOYSA-N
XLogP2.33
TPSA73.34 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.33
H-Bond Donors ≤ 53
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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Related Compounds

5-bromo-2-(dibutylamino)benzenecarboximidamide
CID 114892850
5-bromo-2-[methyl(propyl)amino]benzenecarboximidamide
CID 114892861
4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904105
2-chloro-4-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
CID 79387648
2-chloro-6-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide
CID 79387650
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarbothioamide
CID 79379095
4-[ethyl-(2-hydroxy-2-methylpropyl)amino]pyridine-2-carboximidamide
CID 79386836
4-bromo-2-[ethyl(pyridin-4-ylmethyl)amino]benzenecarboximidamide
CID 114904492
2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-6-(trifluoromethyl)pyridine-3-carboximidamide
CID 79875010
5-bromo-2-[(1-ethylpiperidin-4-yl)-methylamino]benzenecarboximidamide
CID 114892967
2-[butyl(ethyl)amino]-5-fluorobenzenecarboximidamide
CID 55234106
5-bromo-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114892898

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide?
The IUPAC name of 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide (CID 114893089) is 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1cc(Br)ccc1N(CC)CC(C)(C)O.
What is the InChIKey of 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide?
The InChIKey is KDYWQRDJCWKFEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-17(8-13(2,3)18)11-6-5-9(14)7-10(11)12(15)16/h5-7,18H,4,8H2,1-3H3,(H3,15,16).
What are the key properties of 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide?
5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide has a molecular weight of 314.23 g/mol, XLogP of 2.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114893089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).