2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide

C16H17BrN2O2 — CID 107278998

IUPAC2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide
SMILESCCCc1ccc(Oc2ccc(/C(N)=N/O)c(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O2/c1-2-3-11-4-6-12(7-5-11)21-13-8-9-14(15(17)10-13)16(18)19-20/h4-10,20H,2-3H2,1H3,(H2,18,19)
InChIKeyXUNFLHQCEKIGNU-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.29
Rot. Bonds5

About 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide

2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide (PubChem CID 107278998) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide
PubChem CID107278998
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide
SMILESCCCc1ccc(Oc2ccc(/C(N)=N/O)c(Br)c2)cc1
InChIInChI=1S/C16H17BrN2O2/c1-2-3-11-4-6-12(7-5-11)21-13-8-9-14(15(17)10-13)16(18)19-20/h4-10,20H,2-3H2,1H3,(H2,18,19)
InChIKeyXUNFLHQCEKIGNU-UHFFFAOYSA-N
XLogP4.29
TPSA67.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.29
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

2-bromo-4-(4-butylphenoxy)benzenecarbothioamide
CID 107278415
2-bromo-4-(3,5-difluorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 107279000
2-bromo-4-(3-fluoro-4-methylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 107279072
2-bromo-4-heptoxy-N'-hydroxybenzenecarboximidamide
CID 107278949
4-(4-ethylphenoxy)-N'-hydroxy-2-methylbenzenecarboximidamide
CID 81277675
2-bromo-N'-hydroxy-4-(3-phenylpropoxy)benzenecarboximidamide
CID 107278992
2-bromo-4-[4-(2-hydroxyethyl)phenoxy]benzamide
CID 107709609
2-bromo-N'-hydroxy-4-(1-methoxypropan-2-yloxy)benzenecarboximidamide
CID 107279012
2-bromo-4-[(4-chlorophenyl)methoxy]-N'-hydroxybenzenecarboximidamide
CID 107279022
2-bromo-N'-hydroxy-4-(2-hydroxyethoxy)benzenecarboximidamide
CID 107278941
2-(4-butylphenoxy)-N'-hydroxybenzenecarboximidamide
CID 115492682
2-bromo-4-(4-bromo-2,5-dichlorophenoxy)-N'-hydroxybenzenecarboximidamide
CID 107658343

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide?
The IUPAC name of 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide (CID 107278998) is 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide.
What is the SMILES notation for 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide?
The canonical SMILES for 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide is CCCc1ccc(Oc2ccc(/C(N)=N/O)c(Br)c2)cc1.
What is the InChIKey of 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide?
The InChIKey is XUNFLHQCEKIGNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-2-3-11-4-6-12(7-5-11)21-13-8-9-14(15(17)10-13)16(18)19-20/h4-10,20H,2-3H2,1H3,(H2,18,19).
What are the key properties of 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide?
2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide has a molecular weight of 349.23 g/mol, XLogP of 4.29, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N'-hydroxy-4-(4-propylphenoxy)benzenecarboximidamide is sourced from PubChem (CID 107278998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).