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

C16H18FN3O — CID 24706299

IUPAC4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccccc1)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C16H18FN3O/c1-20(10-12-5-3-2-4-6-12)11-14-8-7-13(9-15(14)17)16(18)19-21/h2-9,21H,10-11H2,1H3,(H2,18,19)
InChIKeyGFKAXCSTCGIULF-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.55
Rot. Bonds5

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

4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 24706299) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID24706299
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCN(Cc1ccccc1)Cc1ccc(/C(N)=N/O)cc1F
InChIInChI=1S/C16H18FN3O/c1-20(10-12-5-3-2-4-6-12)11-14-8-7-13(9-15(14)17)16(18)19-21/h2-9,21H,10-11H2,1H3,(H2,18,19)
InChIKeyGFKAXCSTCGIULF-UHFFFAOYSA-N
XLogP2.55
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of 4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 24706299) is 4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is CN(Cc1ccccc1)Cc1ccc(/C(N)=N/O)cc1F.
What is the InChIKey of 4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is GFKAXCSTCGIULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-20(10-12-5-3-2-4-6-12)11-14-8-7-13(9-15(14)17)16(18)19-21/h2-9,21H,10-11H2,1H3,(H2,18,19).
What are the key properties of 4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 287.34 g/mol, XLogP of 2.55, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[benzyl(methyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 24706299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).