2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

C16H18FN3O — CID 77027108

IUPAC2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(C)c(NCc2ccc(F)cc2C(N)=NO)c1
InChIInChI=1S/C16H18FN3O/c1-10-3-4-11(2)15(7-10)19-9-12-5-6-13(17)8-14(12)16(18)20-21/h3-8,19,21H,9H2,1-2H3,(H2,18,20)
InChIKeyMEWBENVKHSEKGF-UHFFFAOYSA-N
MW287.34 g/mol
LogP3.15
Rot. Bonds4

About 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77027108) has the molecular formula C16H18FN3O and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77027108
Molecular FormulaC16H18FN3O
Molecular Weight287.34 g/mol
Exact Mass287.14
IUPAC Name2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCc1ccc(C)c(NCc2ccc(F)cc2C(N)=NO)c1
InChIInChI=1S/C16H18FN3O/c1-10-3-4-11(2)15(7-10)19-9-12-5-6-13(17)8-14(12)16(18)20-21/h3-8,19,21H,9H2,1-2H3,(H2,18,20)
InChIKeyMEWBENVKHSEKGF-UHFFFAOYSA-N
XLogP3.15
TPSA70.64 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 53.15
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

2-[(2-chloro-4-methylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028556
2-[(2,5-difluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77026447
2-[(2-chloro-4-fluoroanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77028971
2-[(4-ethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77029143
5-fluoro-N'-hydroxy-2-[(3,3,3-trifluoropropylamino)methyl]benzenecarboximidamide
CID 77030935
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
5-fluoro-N'-hydroxy-2-[(5,5,5-trifluoropentylamino)methyl]benzenecarboximidamide
CID 115520038
3-[(5-fluoro-2-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77029984
2-[(1,3-dihydroxypropan-2-ylamino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77065005
5-fluoro-N'-hydroxy-2-[[(1-methylcyclopropyl)methylamino]methyl]benzenecarboximidamide
CID 114100382
2-[(2,4-difluorophenyl)methylamino]-5-methylbenzenecarbothioamide
CID 107928886
2-[[4-fluoro-2-(N'-hydroxycarbamimidoyl)phenyl]methylamino]-N-propylacetamide
CID 77027983

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77027108) is 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is Cc1ccc(C)c(NCc2ccc(F)cc2C(N)=NO)c1.
What is the InChIKey of 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is MEWBENVKHSEKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18FN3O/c1-10-3-4-11(2)15(7-10)19-9-12-5-6-13(17)8-14(12)16(18)20-21/h3-8,19,21H,9H2,1-2H3,(H2,18,20).
What are the key properties of 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 287.34 g/mol, XLogP of 3.15, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylanilino)methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77027108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).