3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide

C15H15BrFN3O — CID 77032410

IUPAC3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CNCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H15BrFN3O/c16-13-4-5-14(17)12(7-13)9-19-8-10-2-1-3-11(6-10)15(18)20-21/h1-7,19,21H,8-9H2,(H2,18,20)
InChIKeyUEZPUZCQDOLRIS-UHFFFAOYSA-N
MW352.21 g/mol
LogP2.97
Rot. Bonds5

About 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide

3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77032410) has the molecular formula C15H15BrFN3O and a molecular weight of 352.21 g/mol. Its IUPAC name is 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77032410
Molecular FormulaC15H15BrFN3O
Molecular Weight352.21 g/mol
Exact Mass351.04
IUPAC Name3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
SMILESNC(=NO)c1cccc(CNCc2cc(Br)ccc2F)c1
InChIInChI=1S/C15H15BrFN3O/c16-13-4-5-14(17)12(7-13)9-19-8-10-2-1-3-11(6-10)15(18)20-21/h1-7,19,21H,8-9H2,(H2,18,20)
InChIKeyUEZPUZCQDOLRIS-UHFFFAOYSA-N
XLogP2.97
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.21
LogP ≤ 52.97
H-Bond Donors ≤ 53
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-[[(3-bromophenyl)methylamino]methyl]-4-fluorobenzamide
CID 61401068
N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
CID 77028839
3-bromo-N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]benzamide
CID 76932708
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028787
3-[[(1,5-dimethylpyrazol-4-yl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide
CID 106033800
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
3-[(furan-2-ylmethylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029542
3-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 81352927
N'-hydroxy-3-[(2-methylprop-2-enylamino)methyl]benzenecarboximidamide
CID 114617394
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345
N-[(5-bromo-2-fluorophenyl)methyl]-1-(2,3-difluorophenyl)methanamine
CID 61301397

Frequently Asked Questions

What is the IUPAC name of 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide (CID 77032410) is 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide is NC(=NO)c1cccc(CNCc2cc(Br)ccc2F)c1.
What is the InChIKey of 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is UEZPUZCQDOLRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrFN3O/c16-13-4-5-14(17)12(7-13)9-19-8-10-2-1-3-11(6-10)15(18)20-21/h1-7,19,21H,8-9H2,(H2,18,20).
What are the key properties of 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide?
3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 352.21 g/mol, XLogP of 2.97, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(5-bromo-2-fluorophenyl)methylamino]methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77032410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).