2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide

C11H16BrN3O — CID 77028281

IUPAC2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide
SMILESCCC(Nc1ccc(C)c(Br)c1)C(N)=NO
InChIInChI=1S/C11H16BrN3O/c1-3-10(11(13)15-16)14-8-5-4-7(2)9(12)6-8/h4-6,10,14,16H,3H2,1-2H3,(H2,13,15)
InChIKeyWZWXYWXPFXCFJD-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.69
Rot. Bonds4

About 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide

2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide (PubChem CID 77028281) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide
PubChem CID77028281
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide
SMILESCCC(Nc1ccc(C)c(Br)c1)C(N)=NO
InChIInChI=1S/C11H16BrN3O/c1-3-10(11(13)15-16)14-8-5-4-7(2)9(12)6-8/h4-6,10,14,16H,3H2,1-2H3,(H2,13,15)
InChIKeyWZWXYWXPFXCFJD-UHFFFAOYSA-N
XLogP2.69
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.17
LogP ≤ 52.69
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'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-bromo-4-methylanilino)butanoate
CID 64669977
N'-hydroxy-2-(2,4,6-tribromoanilino)butanimidamide
CID 77029373
2-(3-ethylanilino)-N'-hydroxybutanimidamide
CID 77027287
2-(3-chloroanilino)-N'-hydroxybutanimidamide
CID 77026492
N-(3-bromo-4-methylphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77011754
2-[4-(diethylamino)anilino]-N'-hydroxybutanimidamide
CID 77031381
2-[2-(3-bromo-4-methylanilino)ethoxy]-N'-hydroxypropanimidamide
CID 114266325
2-(2,6-difluoro-3-methylanilino)-N'-hydroxybutanimidamide
CID 82820343
3-(3-bromo-4-methylanilino)-N'-hydroxy-2-phenylpropanimidamide
CID 77043774
3-bromo-4-methyl-N-(2-methylpentan-3-yl)aniline
CID 63463599
2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 77069907
N-[(1Z)-1-amino-1-hydroxyiminobutan-2-yl]-2-bromo-5-methylbenzamide
CID 81117216

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide (CID 77028281) is 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide is CCC(Nc1ccc(C)c(Br)c1)C(N)=NO.
What is the InChIKey of 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide?
The InChIKey is WZWXYWXPFXCFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-3-10(11(13)15-16)14-8-5-4-7(2)9(12)6-8/h4-6,10,14,16H,3H2,1-2H3,(H2,13,15).
What are the key properties of 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide?
2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide has a molecular weight of 286.17 g/mol, XLogP of 2.69, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-methylanilino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 77028281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).