4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide

C15H24BrN3O — CID 114903993

IUPAC4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCCCN(c1cc(Br)ccc1/C(N)=N/O)C(C)CC
InChIInChI=1S/C15H24BrN3O/c1-4-6-9-19(11(3)5-2)14-10-12(16)7-8-13(14)15(17)18-20/h7-8,10-11,20H,4-6,9H2,1-3H3,(H2,17,18)
InChIKeyJSAFLFVYFGPUIH-UHFFFAOYSA-N
MW342.28 g/mol
LogP3.95
Rot. Bonds7

About 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide

4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 114903993) has the molecular formula C15H24BrN3O and a molecular weight of 342.28 g/mol. Its IUPAC name is 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID114903993
Molecular FormulaC15H24BrN3O
Molecular Weight342.28 g/mol
Exact Mass341.11
IUPAC Name4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCCCN(c1cc(Br)ccc1/C(N)=N/O)C(C)CC
InChIInChI=1S/C15H24BrN3O/c1-4-6-9-19(11(3)5-2)14-10-12(16)7-8-13(14)15(17)18-20/h7-8,10-11,20H,4-6,9H2,1-3H3,(H2,17,18)
InChIKeyJSAFLFVYFGPUIH-UHFFFAOYSA-N
XLogP3.95
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 53.95
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

2-[butan-2-yl(butyl)amino]-4-chloro-N'-hydroxybenzenecarboximidamide
CID 76997753
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 114903984
2-[butan-2-yl(butyl)amino]-5-chloro-N'-hydroxybenzenecarboximidamide
CID 76997736
5-bromo-2-[butan-2-yl(butyl)amino]benzenecarbothioamide
CID 114891578
5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892396
4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide
CID 114903945
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
2-[butan-2-yl(ethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 76938948
4-bromo-2-[butan-2-yl(butyl)amino]benzaldehyde
CID 63534451
5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892388
4-bromo-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114904105

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide (CID 114903993) is 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide is CCCCN(c1cc(Br)ccc1/C(N)=N/O)C(C)CC.
What is the InChIKey of 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is JSAFLFVYFGPUIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24BrN3O/c1-4-6-9-19(11(3)5-2)14-10-12(16)7-8-13(14)15(17)18-20/h7-8,10-11,20H,4-6,9H2,1-3H3,(H2,17,18).
What are the key properties of 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide?
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 342.28 g/mol, XLogP of 3.95, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114903993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).