5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide

C13H20BrN3O — CID 114892396

IUPAC5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)N(CC)c1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C13H20BrN3O/c1-4-9(3)17(5-2)12-7-6-10(14)8-11(12)13(15)16-18/h6-9,18H,4-5H2,1-3H3,(H2,15,16)
InChIKeyWWDRGDAIDRBHMI-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.17
Rot. Bonds5

About 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide

5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 114892396) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID114892396
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCC(C)N(CC)c1ccc(Br)cc1/C(N)=N/O
InChIInChI=1S/C13H20BrN3O/c1-4-9(3)17(5-2)12-7-6-10(14)8-11(12)13(15)16-18/h6-9,18H,4-5H2,1-3H3,(H2,15,16)
InChIKeyWWDRGDAIDRBHMI-UHFFFAOYSA-N
XLogP3.17
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.17
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892388
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938948
5-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114892475
5-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944743
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
2-[butan-2-yl(butyl)amino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76997736
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
5-bromo-2-[cyclopentyl(2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892619
4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 114903984
2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 43265830

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide (CID 114892396) is 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide is CCC(C)N(CC)c1ccc(Br)cc1/C(N)=N/O.
What is the InChIKey of 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is WWDRGDAIDRBHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-4-9(3)17(5-2)12-7-6-10(14)8-11(12)13(15)16-18/h6-9,18H,4-5H2,1-3H3,(H2,15,16).
What are the key properties of 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide?
5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 314.23 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114892396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).