2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide

C11H16BrN3O2 — CID 77069907

IUPAC2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
SMILESCCC(Nc1cc(OC)ccc1Br)C(N)=NO
InChIInChI=1S/C11H16BrN3O2/c1-3-9(11(13)15-16)14-10-6-7(17-2)4-5-8(10)12/h4-6,9,14,16H,3H2,1-2H3,(H2,13,15)
InChIKeyRLEUQPYZGIXXRQ-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.39
Rot. Bonds5

About 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide

2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide (PubChem CID 77069907) has the molecular formula C11H16BrN3O2 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide.

Molecular Properties

Compound Name2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
PubChem CID77069907
Molecular FormulaC11H16BrN3O2
Molecular Weight302.17 g/mol
Exact Mass301.04
IUPAC Name2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide
SMILESCCC(Nc1cc(OC)ccc1Br)C(N)=NO
InChIInChI=1S/C11H16BrN3O2/c1-3-9(11(13)15-16)14-10-6-7(17-2)4-5-8(10)12/h4-6,9,14,16H,3H2,1-2H3,(H2,13,15)
InChIKeyRLEUQPYZGIXXRQ-UHFFFAOYSA-N
XLogP2.39
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(3,5-dimethoxyanilino)-N'-hydroxybutanimidamide
CID 77025318
2-(2,5-diethoxyanilino)-N'-hydroxybutanimidamide
CID 77026817
N-(2-bromo-5-methoxyphenyl)-2-(N'-hydroxycarbamimidoyl)-3-methylbutanamide
CID 77069948
2-(2-bromo-5-methoxyanilino)-N'-hydroxyethanimidamide
CID 77069981
3-(2-bromo-5-methoxyanilino)-N'-hydroxypropanimidamide
CID 77069982
N'-hydroxy-2-(2,4,6-tribromoanilino)butanimidamide
CID 77029373
2-(5-methoxy-2-methylanilino)butanamide
CID 167770796
N'-hydroxy-2-[1-(4-methoxyphenyl)ethylamino]butanimidamide
CID 77114501
4-(2-bromo-5-methoxyanilino)-N'-hydroxy-2,2-dimethylbutanimidamide
CID 77069992
2-(2-bromo-5-methoxyphenyl)-N'-hydroxyethanimidamide
CID 65323662
(2S)-N'-hydroxy-2-(4-methoxyphenoxy)butanimidamide
CID 123956670
2-bromo-5-methoxy-N-(3-methoxy-3-methylbutan-2-yl)aniline
CID 114228239

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide?
The IUPAC name of 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide (CID 77069907) is 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide.
What is the SMILES notation for 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide?
The canonical SMILES for 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide is CCC(Nc1cc(OC)ccc1Br)C(N)=NO.
What is the InChIKey of 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide?
The InChIKey is RLEUQPYZGIXXRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O2/c1-3-9(11(13)15-16)14-10-6-7(17-2)4-5-8(10)12/h4-6,9,14,16H,3H2,1-2H3,(H2,13,15).
What are the key properties of 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide?
2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide has a molecular weight of 302.17 g/mol, XLogP of 2.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-5-methoxyanilino)-N'-hydroxybutanimidamide is sourced from PubChem (CID 77069907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).