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

C13H20FN3O2 — CID 107117428

IUPAC3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCOC(C)CNCc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C13H20FN3O2/c1-3-19-9(2)7-16-8-10-5-4-6-11(12(10)14)13(15)17-18/h4-6,9,16,18H,3,7-8H2,1-2H3,(H2,15,17)
InChIKeyWANDILSHVZMDQS-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.43
Rot. Bonds7

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

3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 107117428) has the molecular formula C13H20FN3O2 and a molecular weight of 269.32 g/mol. Its IUPAC name is 3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID107117428
Molecular FormulaC13H20FN3O2
Molecular Weight269.32 g/mol
Exact Mass269.15
IUPAC Name3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCOC(C)CNCc1cccc(/C(N)=N/O)c1F
InChIInChI=1S/C13H20FN3O2/c1-3-19-9(2)7-16-8-10-5-4-6-11(12(10)14)13(15)17-18/h4-6,9,16,18H,3,7-8H2,1-2H3,(H2,15,17)
InChIKeyWANDILSHVZMDQS-UHFFFAOYSA-N
XLogP1.43
TPSA79.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[(3-chloro-2-fluorophenyl)methyl]-2-ethoxypropan-1-amine
CID 115696018
2-fluoro-N'-hydroxy-3-(methylaminomethyl)benzenecarboximidamide
CID 107116628
3-[[(2-cyclopropyl-2-hydroxyethyl)amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116962
2-fluoro-N'-hydroxy-3-[(prop-2-ynylamino)methyl]benzenecarboximidamide
CID 107116640
2-fluoro-N'-hydroxy-3-[(3-propoxypropylamino)methyl]benzenecarboximidamide
CID 107117349
2-fluoro-N'-hydroxy-3-[(1-phenylethylamino)methyl]benzenecarboximidamide
CID 107116649
3-[(4-ethylanilino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107116801
3-[(2,2-dimethylhydrazinyl)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117354
3-chloro-4-[(2-ethoxypropylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 102667458
3-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-2,2-dimethylpropanamide
CID 106277755
3-[[[2-(dimethylamino)-2-methylpropyl]amino]methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide
CID 107117103
2-[[2-fluoro-3-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methylamino]-3-methylbutanamide
CID 106345731

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide (CID 107117428) is 3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is CCOC(C)CNCc1cccc(/C(N)=N/O)c1F.
What is the InChIKey of 3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is WANDILSHVZMDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O2/c1-3-19-9(2)7-16-8-10-5-4-6-11(12(10)14)13(15)17-18/h4-6,9,16,18H,3,7-8H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide?
3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 269.32 g/mol, XLogP of 1.43, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethoxypropylamino)methyl]-2-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 107117428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).