5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide

C12H18BrN3O — CID 114892388

IUPAC5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCN(c1ccc(Br)cc1/C(N)=N/O)C(C)C
InChIInChI=1S/C12H18BrN3O/c1-4-16(8(2)3)11-6-5-9(13)7-10(11)12(14)15-17/h5-8,17H,4H2,1-3H3,(H2,14,15)
InChIKeyGKPHTZJAAQPLAS-UHFFFAOYSA-N
MW300.20 g/mol
LogP2.78
Rot. Bonds4

About 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide

5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide (PubChem CID 114892388) has the molecular formula C12H18BrN3O and a molecular weight of 300.20 g/mol. Its IUPAC name is 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
PubChem CID114892388
Molecular FormulaC12H18BrN3O
Molecular Weight300.20 g/mol
Exact Mass299.06
IUPAC Name5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
SMILESCCN(c1ccc(Br)cc1/C(N)=N/O)C(C)C
InChIInChI=1S/C12H18BrN3O/c1-4-16(8(2)3)11-6-5-9(13)7-10(11)12(14)15-17/h5-8,17H,4H2,1-3H3,(H2,14,15)
InChIKeyGKPHTZJAAQPLAS-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
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

5-bromo-2-[butan-2-yl(ethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892396
2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 43265830
5-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114892475
4-bromo-N'-hydroxy-2-[3-hydroxypropyl(propan-2-yl)amino]benzenecarboximidamide
CID 114903982
4-bromo-2-[ethyl(propan-2-yl)amino]benzenecarbothioamide
CID 114902763
5-bromo-2-[cyclopropyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892387
5-fluoro-N'-hydroxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004426
N'-hydroxy-2-[2-methoxyethyl(propan-2-yl)amino]-5-methylbenzenecarboximidamide
CID 107929997
5-bromo-2-[cyclopentyl(2-methylpropyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114892619
5-chloro-2-[ethyl(1-methoxypropan-2-yl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944743
4-bromo-2-[butan-2-yl(butyl)amino]-N'-hydroxybenzenecarboximidamide
CID 114903993
4-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114903971

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide (CID 114892388) is 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide is CCN(c1ccc(Br)cc1/C(N)=N/O)C(C)C.
What is the InChIKey of 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide?
The InChIKey is GKPHTZJAAQPLAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O/c1-4-16(8(2)3)11-6-5-9(13)7-10(11)12(14)15-17/h5-8,17H,4H2,1-3H3,(H2,14,15).
What are the key properties of 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide?
5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide has a molecular weight of 300.20 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[ethyl(propan-2-yl)amino]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 114892388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).