3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide

C11H16BrN3O — CID 77029430

IUPAC3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide
SMILESCc1ccc(Br)cc1NC(C)CC(N)=NO
InChIInChI=1S/C11H16BrN3O/c1-7-3-4-9(12)6-10(7)14-8(2)5-11(13)15-16/h3-4,6,8,14,16H,5H2,1-2H3,(H2,13,15)
InChIKeyNXHWXUPFMWPHOA-UHFFFAOYSA-N
MW286.17 g/mol
LogP2.69
Rot. Bonds4

About 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide

3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide (PubChem CID 77029430) has the molecular formula C11H16BrN3O and a molecular weight of 286.17 g/mol. Its IUPAC name is 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide
PubChem CID77029430
Molecular FormulaC11H16BrN3O
Molecular Weight286.17 g/mol
Exact Mass285.05
IUPAC Name3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide
SMILESCc1ccc(Br)cc1NC(C)CC(N)=NO
InChIInChI=1S/C11H16BrN3O/c1-7-3-4-9(12)6-10(7)14-8(2)5-11(13)15-16/h3-4,6,8,14,16H,5H2,1-2H3,(H2,13,15)
InChIKeyNXHWXUPFMWPHOA-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

3-[4-bromo-2-(trifluoromethyl)anilino]-N'-hydroxybutanimidamide
CID 77027358
3-(5-bromo-4-fluoro-2-methylanilino)-N'-hydroxybutanimidamide
CID 107592821
3-(2-bromo-5-chloro-4-methylanilino)-N'-hydroxybutanimidamide
CID 104724441
3-(2-bromoanilino)-N'-hydroxybutanimidamide
CID 77026721
3-(2-bromo-3-chloroanilino)-N'-hydroxybutanimidamide
CID 103480356
3-(2-fluoro-4-methylanilino)-N'-hydroxybutanimidamide
CID 77028768
3-(2,5-dibromoanilino)-N'-hydroxypentanimidamide
CID 77032771
3-(4-chloro-2-fluoroanilino)-N'-hydroxybutanimidamide
CID 77030728
4-(4-bromo-2-methylanilino)-N'-hydroxybutanimidamide
CID 77026809
3-(3-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
CID 82867427
4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77030275
N-[(1Z)-1-amino-1-hydroxyiminopentan-3-yl]-4-bromo-2-methylbenzamide
CID 55101444

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide?
The IUPAC name of 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide (CID 77029430) is 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide?
The canonical SMILES for 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide is Cc1ccc(Br)cc1NC(C)CC(N)=NO.
What is the InChIKey of 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide?
The InChIKey is NXHWXUPFMWPHOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O/c1-7-3-4-9(12)6-10(7)14-8(2)5-11(13)15-16/h3-4,6,8,14,16H,5H2,1-2H3,(H2,13,15).
What are the key properties of 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide?
3-(5-bromo-2-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 3-(5-bromo-2-methylanilino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 77029430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).