3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

C16H18FN3O — CID 107116552

IUPAC3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(N(C)Cc2cccc(/C(N)=N/O)c2F)cc1
InChIInChI=1S/C16H18FN3O/c1-11-6-8-13(9-7-11)20(2)10-12-4-3-5-14(15(12)17)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19)
InChIKeyXBIUHKBKIYWZAQ-UHFFFAOYSA-N
MW287.34 g/mol
LogP2.87
Rot. Bonds4

About 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide

3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107116552) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107116552
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(N(C)Cc2cccc(/C(N)=N/O)c2F)cc1
InChIInChI=1S/C16H18FN3O/c1-11-6-8-13(9-7-11)20(2)10-12-4-3-5-14(15(12)17)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19)
InChIKeyXBIUHKBKIYWZAQ-UHFFFAOYSA-N
XLogP2.87
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'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-[(N,3-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116550
2-[(4-fluoro-N-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 76929854
3-[[2,2-difluoroethyl(methyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117465
3-[[3-(dimethylamino)propyl-methylamino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116601
2-fluoro-N'-hydroxy-3-[[methyl-[(2-methylcyclopropyl)methyl]amino]methyl]benzenecarboximidamide
CID 107116609
2-fluoro-N'-hydroxy-3-[[(3-hydroxycyclobutyl)methyl-methylamino]methyl]benzenecarboximidamide
CID 107117189
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
3-[[butan-2-yl(ethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116403
2-fluoro-3-[(N-methylanilino)methyl]benzoic acid
CID 107119323
2-fluoro-N'-hydroxy-3-[[methyl(oxan-4-yl)amino]methyl]benzenecarboximidamide
CID 107116437
2-fluoro-3-[(N-methylanilino)methyl]benzenecarboximidamide
CID 107117715
2-fluoro-N'-hydroxy-3-[[methyl(thiophen-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 107116414

Frequently Asked Questions

What is the IUPAC name of 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107116552) is 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is Cc1ccc(N(C)Cc2cccc(/C(N)=N/O)c2F)cc1.
What is the InChIKey of 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is XBIUHKBKIYWZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-11-6-8-13(9-7-11)20(2)10-12-4-3-5-14(15(12)17)16(18)19-21/h3-9,21H,10H2,1-2H3,(H2,18,19).
What are the key properties of 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 287.34 g/mol, XLogP of 2.87, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N,4-dimethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107116552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).