4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide

C13H20BrN3O — CID 114903945

IUPAC4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide
SMILESCC(C)CCN(C)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C13H20BrN3O/c1-9(2)6-7-17(3)12-8-10(14)4-5-11(12)13(15)16-18/h4-5,8-9,18H,6-7H2,1-3H3,(H2,15,16)
InChIKeyIOWWLYPFOFBVKP-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.03
Rot. Bonds5

About 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide

4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide (PubChem CID 114903945) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide
PubChem CID114903945
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide
SMILESCC(C)CCN(C)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C13H20BrN3O/c1-9(2)6-7-17(3)12-8-10(14)4-5-11(12)13(15)16-18/h4-5,8-9,18H,6-7H2,1-3H3,(H2,15,16)
InChIKeyIOWWLYPFOFBVKP-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
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

4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 114903890
4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 114904090
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949643
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114903931
4-bromo-N'-hydroxy-2-[2-hydroxyethyl(pentan-3-yl)amino]benzenecarboximidamide
CID 114903984
4-bromo-2-(N,4-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 114904027
4-bromo-2-[methyl(3-methylbutyl)amino]benzaldehyde
CID 61428831
4-chloro-N'-hydroxy-2-[2-hydroxyethyl(methyl)amino]benzenecarboximidamide
CID 76984760
4-chloro-N'-hydroxy-2-[methyl(propyl)amino]benzenecarboximidamide
CID 76984850
4-bromo-N'-hydroxy-2-(4-methoxy-N-methylanilino)benzenecarboximidamide
CID 114904020

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide (CID 114903945) is 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide is CC(C)CCN(C)c1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide?
The InChIKey is IOWWLYPFOFBVKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9(2)6-7-17(3)12-8-10(14)4-5-11(12)13(15)16-18/h4-5,8-9,18H,6-7H2,1-3H3,(H2,15,16).
What are the key properties of 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide has a molecular weight of 314.23 g/mol, XLogP of 3.03, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N'-hydroxy-2-[methyl(3-methylbutyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114903945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).