2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide

C13H20FN3O — CID 77004495

IUPAC2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCN(CC(C)C)c1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H20FN3O/c1-4-17(8-9(2)3)12-6-5-10(14)7-11(12)13(15)16-18/h5-7,9,18H,4,8H2,1-3H3,(H2,15,16)
InChIKeyVZWVQINQIUVCPX-UHFFFAOYSA-N
MW253.32 g/mol
LogP2.40
Rot. Bonds5

About 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide

2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 77004495) has the molecular formula C13H20FN3O and a molecular weight of 253.32 g/mol. Its IUPAC name is 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID77004495
Molecular FormulaC13H20FN3O
Molecular Weight253.32 g/mol
Exact Mass253.16
IUPAC Name2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCN(CC(C)C)c1ccc(F)cc1C(N)=NO
InChIInChI=1S/C13H20FN3O/c1-4-17(8-9(2)3)12-6-5-10(14)7-11(12)13(15)16-18/h5-7,9,18H,4,8H2,1-3H3,(H2,15,16)
InChIKeyVZWVQINQIUVCPX-UHFFFAOYSA-N
XLogP2.40
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 52.40
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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Related Compounds

5-fluoro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
CID 79490936
5-fluoro-N'-hydroxy-2-[methyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004439
2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994337
5-fluoro-N'-hydroxy-2-[pentyl(propan-2-yl)amino]benzenecarboximidamide
CID 77004426
2-[cyclopropylmethyl(propan-2-yl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004521
2-[3-(dimethylamino)propyl-methylamino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77017330
4-[bis(2-methylpropyl)amino]-2-bromo-N'-hydroxybenzenecarboximidamide
CID 107278596
2-butan-2-ylsulfanyl-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004102
2-[cycloheptyl(methyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004469
5-chloro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
CID 79490935
5-fluoro-N'-hydroxy-2-(N,2,4-trimethylanilino)benzenecarboximidamide
CID 77004251
5-fluoro-N'-hydroxy-2-(2-methylpropoxymethyl)benzenecarboximidamide
CID 55171941

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 77004495) is 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide is CCN(CC(C)C)c1ccc(F)cc1C(N)=NO.
What is the InChIKey of 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is VZWVQINQIUVCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O/c1-4-17(8-9(2)3)12-6-5-10(14)7-11(12)13(15)16-18/h5-7,9,18H,4,8H2,1-3H3,(H2,15,16).
What are the key properties of 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 253.32 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 77004495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).