3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide

C16H17BrN2O2 — CID 82786360

IUPAC3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide
SMILESCC(C)c1ccc(Oc2ccc(/C(N)=N/O)cc2Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-10(2)11-3-6-13(7-4-11)21-15-8-5-12(9-14(15)17)16(18)19-20/h3-10,20H,1-2H3,(H2,18,19)
InChIKeyZASZGFOAANPYQF-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.46
Rot. Bonds4

About 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide

3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide (PubChem CID 82786360) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide
PubChem CID82786360
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide
SMILESCC(C)c1ccc(Oc2ccc(/C(N)=N/O)cc2Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-10(2)11-3-6-13(7-4-11)21-15-8-5-12(9-14(15)17)16(18)19-20/h3-10,20H,1-2H3,(H2,18,19)
InChIKeyZASZGFOAANPYQF-UHFFFAOYSA-N
XLogP4.46
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.46
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

3-bromo-N'-hydroxy-4-phenoxybenzenecarboximidamide
CID 82799401
4-(4-bromo-2-propan-2-ylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 115402282
5-chloro-N'-hydroxy-2-(4-propan-2-ylphenoxy)benzenecarboximidamide
CID 76997856
3-bromo-4-butan-2-yloxy-N'-hydroxybenzenecarboximidamide
CID 82800140
4-chloro-N'-hydroxy-2-(4-propan-2-ylphenoxy)benzenecarboximidamide
CID 76999572
3-bromo-4-ethoxy-N'-hydroxybenzenecarboximidamide
CID 82799087
N'-hydroxy-4-(3-propan-2-ylphenoxy)benzenecarboximidamide
CID 43111282
3-bromo-4-(2-fluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 82800024
4-(2-bromo-4-chlorophenoxy)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658275
3-bromo-4-(2,5-difluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 82799197
3-bromo-N'-hydroxy-4-(2-methoxyethoxy)benzenecarboximidamide
CID 82800243
3-bromo-N'-hydroxy-4-[2-(hydroxymethyl)phenoxy]benzenecarboximidamide
CID 82799625

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide?
The IUPAC name of 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide (CID 82786360) is 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide.
What is the SMILES notation for 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide?
The canonical SMILES for 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide is CC(C)c1ccc(Oc2ccc(/C(N)=N/O)cc2Br)cc1.
What is the InChIKey of 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide?
The InChIKey is ZASZGFOAANPYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-10(2)11-3-6-13(7-4-11)21-15-8-5-12(9-14(15)17)16(18)19-20/h3-10,20H,1-2H3,(H2,18,19).
What are the key properties of 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide?
3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide has a molecular weight of 349.23 g/mol, XLogP of 4.46, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-hydroxy-4-(4-propan-2-ylphenoxy)benzenecarboximidamide is sourced from PubChem (CID 82786360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).