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

C12H18BrN3O — CID 114903890

IUPAC4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
SMILESCC(C)CN(C)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C12H18BrN3O/c1-8(2)7-16(3)11-6-9(13)4-5-10(11)12(14)15-17/h4-6,8,17H,7H2,1-3H3,(H2,14,15)
InChIKeyANERJLABWFFAJY-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.64
Rot. Bonds4

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

4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide (PubChem CID 114903890) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
PubChem CID114903890
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide
SMILESCC(C)CN(C)c1cc(Br)ccc1/C(N)=N/O
InChIInChI=1S/C12H18BrN3O/c1-8(2)7-16(3)11-6-9(13)4-5-10(11)12(14)15-17/h4-6,8,17H,7H2,1-3H3,(H2,14,15)
InChIKeyANERJLABWFFAJY-UHFFFAOYSA-N
XLogP2.64
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.20
LogP ≤ 52.64
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(3-methylbutyl)amino]benzenecarboximidamide
CID 114903945
4-bromo-N'-hydroxy-2-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 114904090
4-bromo-N'-hydroxy-2-[(1-hydroxycyclopentyl)methyl-methylamino]benzenecarboximidamide
CID 114949643
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
4-bromo-N'-hydroxy-2-[methyl-[(3-methylphenyl)methyl]amino]benzenecarboximidamide
CID 114903931
4-bromo-2-N-methyl-2-N-(2-methylpropyl)benzene-1,2-diamine
CID 65343114
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
4-bromo-2-(N,4-dimethylanilino)-N'-hydroxybenzenecarboximidamide
CID 114904027
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
N'-hydroxy-3-methyl-4-[methyl(2-methylpropyl)amino]benzenecarboximidamide
CID 54934017
4-[bis(2-methylpropyl)amino]-2-bromo-N'-hydroxybenzenecarboximidamide
CID 107278596

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide?
The IUPAC name of 4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide (CID 114903890) is 4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide.
What is the SMILES notation for 4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide?
The canonical SMILES for 4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide is CC(C)CN(C)c1cc(Br)ccc1/C(N)=N/O.
What is the InChIKey of 4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide?
The InChIKey is ANERJLABWFFAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-8(2)7-16(3)11-6-9(13)4-5-10(11)12(14)15-17/h4-6,8,17H,7H2,1-3H3,(H2,14,15).
What are the key properties of 4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide?
4-bromo-N'-hydroxy-2-[methyl(2-methylpropyl)amino]benzenecarboximidamide has a molecular weight of 300.20 g/mol, XLogP of 2.64, 4 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(2-methylpropyl)amino]benzenecarboximidamide is sourced from PubChem (CID 114903890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).