4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

C13H20BrN3O — CID 77062127

IUPAC4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1cc(NCCC(C)(C)C(N)=NO)ccc1Br
InChIInChI=1S/C13H20BrN3O/c1-9-8-10(4-5-11(9)14)16-7-6-13(2,3)12(15)17-18/h4-5,8,16,18H,6-7H2,1-3H3,(H2,15,17)
InChIKeyYIMQNRGVNWDUHI-UHFFFAOYSA-N
MW314.23 g/mol
LogP3.33
Rot. Bonds5

About 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide

4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (PubChem CID 77062127) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.

Molecular Properties

Compound Name4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
PubChem CID77062127
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
SMILESCc1cc(NCCC(C)(C)C(N)=NO)ccc1Br
InChIInChI=1S/C13H20BrN3O/c1-9-8-10(4-5-11(9)14)16-7-6-13(2,3)12(15)17-18/h4-5,8,16,18H,6-7H2,1-3H3,(H2,15,17)
InChIKeyYIMQNRGVNWDUHI-UHFFFAOYSA-N
XLogP3.33
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 53.33
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

4-(4-bromo-3,5-dimethylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 107575376
5-(3,4-dimethylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063963
5-(3-bromo-4-fluoroanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 104779738
5-(4-fluoro-3-methylanilino)-N'-hydroxy-2,2-dimethylpentanimidamide
CID 77063562
4-(3,4-dichloroanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77061870
4-(3-fluoro-5-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 79049505
6-(3-fluoro-4-methylanilino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711027
6-(2-bromo-5-methylanilino)-N'-hydroxy-2,2-dimethylhexanimidamide
CID 106711517
N'-hydroxy-2,2-dimethyl-4-(4-methylsulfanylanilino)butanimidamide
CID 77061906
4-(2-bromo-5-methoxyanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77069992
4-[4-chloro-3-(trifluoromethyl)anilino]-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062121
4-(5-chloro-2-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77062230

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The IUPAC name of 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide (CID 77062127) is 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide.
What is the SMILES notation for 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The canonical SMILES for 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is Cc1cc(NCCC(C)(C)C(N)=NO)ccc1Br.
What is the InChIKey of 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
The InChIKey is YIMQNRGVNWDUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-9-8-10(4-5-11(9)14)16-7-6-13(2,3)12(15)17-18/h4-5,8,16,18H,6-7H2,1-3H3,(H2,15,17).
What are the key properties of 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide?
4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide has a molecular weight of 314.23 g/mol, XLogP of 3.33, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-methylanilino)-N'-hydroxy-2,2-dimethylbutanimidamide is sourced from PubChem (CID 77062127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).