4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide

C15H16BrN3O — CID 82799905

IUPAC4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccccc1)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C15H16BrN3O/c1-19(10-11-5-3-2-4-6-11)14-8-7-12(9-13(14)16)15(17)18-20/h2-9,20H,10H2,1H3,(H2,17,18)
InChIKeyZUCCYWNAUXBELR-UHFFFAOYSA-N
MW334.22 g/mol
LogP3.18
Rot. Bonds4

About 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide

4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide (PubChem CID 82799905) has the molecular formula C15H16BrN3O and a molecular weight of 334.22 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
PubChem CID82799905
Molecular FormulaC15H16BrN3O
Molecular Weight334.22 g/mol
Exact Mass333.05
IUPAC Name4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccccc1)c1ccc(/C(N)=N/O)cc1Br
InChIInChI=1S/C15H16BrN3O/c1-19(10-11-5-3-2-4-6-11)14-8-7-12(9-13(14)16)15(17)18-20/h2-9,20H,10H2,1H3,(H2,17,18)
InChIKeyZUCCYWNAUXBELR-UHFFFAOYSA-N
XLogP3.18
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.22
LogP ≤ 53.18
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-[methyl(2-methylsulfanylethyl)amino]benzenecarboximidamide
CID 112660033
3-bromo-N'-hydroxy-4-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 82800121
3-bromo-4-[2-ethoxyethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82799716
3-bromo-N'-hydroxy-4-[methyl(pentan-3-yl)amino]benzenecarboximidamide
CID 82798849
3-bromo-4-[(3-chlorophenyl)methyl-methylamino]benzoic acid
CID 82800905
(1R)-1-[4-[benzyl(methyl)amino]-3-bromophenyl]ethanol
CID 55183003
3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 43658182
3-bromo-4-[ethyl(pyridin-2-ylmethyl)amino]-N'-hydroxybenzenecarboximidamide
CID 82786091
N-benzyl-3-[(Z)-N'-hydroxycarbamimidoyl]-N-methylbenzamide
CID 43333102
3-[[(5-bromo-4-methyl-2-pyridinyl)-methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 114869106
3-bromo-4-(N-ethyl-3-fluoroanilino)-N'-hydroxybenzenecarboximidamide
CID 82787536
3-chloro-N'-hydroxy-4-[methyl(pyridin-2-ylmethyl)amino]benzenecarboximidamide
CID 76984402

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide (CID 82799905) is 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide is CN(Cc1ccccc1)c1ccc(/C(N)=N/O)cc1Br.
What is the InChIKey of 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide?
The InChIKey is ZUCCYWNAUXBELR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrN3O/c1-19(10-11-5-3-2-4-6-11)14-8-7-12(9-13(14)16)15(17)18-20/h2-9,20H,10H2,1H3,(H2,17,18).
What are the key properties of 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide?
4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide has a molecular weight of 334.22 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-3-bromo-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 82799905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).