3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide

C15H16FN3O — CID 77029984

IUPAC3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(F)cc1NCc1cccc(C(N)=NO)c1
InChIInChI=1S/C15H16FN3O/c1-10-5-6-13(16)8-14(10)18-9-11-3-2-4-12(7-11)15(17)19-20/h2-8,18,20H,9H2,1H3,(H2,17,19)
InChIKeyQCFKZBQMHDMPCR-UHFFFAOYSA-N
MW273.31 g/mol
LogP2.84
Rot. Bonds4

About 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide

3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide (PubChem CID 77029984) has the molecular formula C15H16FN3O and a molecular weight of 273.31 g/mol. Its IUPAC name is 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
PubChem CID77029984
Molecular FormulaC15H16FN3O
Molecular Weight273.31 g/mol
Exact Mass273.13
IUPAC Name3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(F)cc1NCc1cccc(C(N)=NO)c1
InChIInChI=1S/C15H16FN3O/c1-10-5-6-13(16)8-14(10)18-9-11-3-2-4-12(7-11)15(17)19-20/h2-8,18,20H,9H2,1H3,(H2,17,19)
InChIKeyQCFKZBQMHDMPCR-UHFFFAOYSA-N
XLogP2.84
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.31
LogP ≤ 52.84
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

N'-hydroxy-3-[(2-methylsulfanylanilino)methyl]benzenecarboximidamide
CID 107645067
3-[(2-chloro-5-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 107635860
3-[(4-bromo-2,6-dimethylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029133
N'-hydroxy-3-(propylaminomethyl)benzenecarboximidamide
CID 77028524
3-[(2-bromo-4,6-difluoroanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77028787
N'-hydroxy-3-[[2-(methoxymethyl)anilino]methyl]benzenecarboximidamide
CID 77031477
2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77027108
3-[(2,2-dimethylpropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77032714
N'-hydroxy-3-[[(2-methylphenyl)methylamino]methyl]benzenecarboximidamide
CID 77028839
4-[(5-bromo-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77030275
3-[(2-amino-5-fluoroanilino)methyl]benzamide
CID 123298867
N'-hydroxy-3-[[(2-hydroxy-2-methylpropyl)amino]methyl]benzenecarboximidamide
CID 77056345

Frequently Asked Questions

What is the IUPAC name of 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide (CID 77029984) is 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide is Cc1ccc(F)cc1NCc1cccc(C(N)=NO)c1.
What is the InChIKey of 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
The InChIKey is QCFKZBQMHDMPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FN3O/c1-10-5-6-13(16)8-14(10)18-9-11-3-2-4-12(7-11)15(17)19-20/h2-8,18,20H,9H2,1H3,(H2,17,19).
What are the key properties of 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide?
3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide has a molecular weight of 273.31 g/mol, XLogP of 2.84, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77029984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).