2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

C13H17BrFN3O — CID 107535820

IUPAC2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCCN(c1ccc(/C(N)=N/O)c(Br)c1F)C1CC1
InChIInChI=1S/C13H17BrFN3O/c1-2-7-18(8-3-4-8)10-6-5-9(13(16)17-19)11(14)12(10)15/h5-6,8,19H,2-4,7H2,1H3,(H2,16,17)
InChIKeyLMYQSPGDXYIUCI-UHFFFAOYSA-N
MW330.20 g/mol
LogP3.06
Rot. Bonds5

About 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide

2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107535820) has the molecular formula C13H17BrFN3O and a molecular weight of 330.20 g/mol. Its IUPAC name is 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107535820
Molecular FormulaC13H17BrFN3O
Molecular Weight330.20 g/mol
Exact Mass329.05
IUPAC Name2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCCN(c1ccc(/C(N)=N/O)c(Br)c1F)C1CC1
InChIInChI=1S/C13H17BrFN3O/c1-2-7-18(8-3-4-8)10-6-5-9(13(16)17-19)11(14)12(10)15/h5-6,8,19H,2-4,7H2,1H3,(H2,16,17)
InChIKeyLMYQSPGDXYIUCI-UHFFFAOYSA-N
XLogP3.06
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.20
LogP ≤ 53.06
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

4-[cyclopropyl(propyl)amino]-2,3-difluorobenzenecarbothioamide
CID 114017810
2-bromo-4-[2-(dimethylamino)ethyl-propylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535921
2-bromo-4-[ethyl(3-hydroxypropyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107536019
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(oxan-4-yl)amino]benzenecarboximidamide
CID 107535849
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 107535799
2-bromo-3-fluoro-N'-hydroxy-4-[methyl(thiolan-3-yl)amino]benzenecarboximidamide
CID 107535827
2-bromo-4-[2-(cyclopropylmethoxy)ethyl-methylamino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 107535992
2-chloro-6-[cyclopropyl(propyl)amino]-N'-hydroxybenzenecarboximidamide
CID 55079645
2-bromo-4-[cyclopropyl(2,2,2-trifluoroethyl)amino]-3-fluorobenzenecarbothioamide
CID 107534949
2-bromo-4-[cyclopropyl(2-methylpropyl)amino]-3-fluorobenzenecarboximidamide
CID 107536413
2-[cyclopropyl(2-hydroxyethyl)amino]-N'-hydroxy-4-methylbenzenecarboximidamide
CID 62307954
2-[butyl(cyclopropyl)amino]-N'-hydroxy-6-methylpyridine-3-carboximidamide
CID 76916111

Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 107535820) is 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is CCCN(c1ccc(/C(N)=N/O)c(Br)c1F)C1CC1.
What is the InChIKey of 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is LMYQSPGDXYIUCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrFN3O/c1-2-7-18(8-3-4-8)10-6-5-9(13(16)17-19)11(14)12(10)15/h5-6,8,19H,2-4,7H2,1H3,(H2,16,17).
What are the key properties of 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide?
2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 330.20 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[cyclopropyl(propyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107535820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).