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

C16H26FN3O — CID 76994337

IUPAC2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC(C)CN(Cc1ccc(F)cc1C(N)=NO)CC(C)C
InChIInChI=1S/C16H26FN3O/c1-11(2)8-20(9-12(3)4)10-13-5-6-14(17)7-15(13)16(18)19-21/h5-7,11-12,21H,8-10H2,1-4H3,(H2,18,19)
InChIKeyIJHULEKGLKOXMX-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.03
Rot. Bonds7

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

2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 76994337) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID76994337
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCC(C)CN(Cc1ccc(F)cc1C(N)=NO)CC(C)C
InChIInChI=1S/C16H26FN3O/c1-11(2)8-20(9-12(3)4)10-13-5-6-14(17)7-15(13)16(18)19-21/h5-7,11-12,21H,8-10H2,1-4H3,(H2,18,19)
InChIKeyIJHULEKGLKOXMX-UHFFFAOYSA-N
XLogP3.03
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.03
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

2-[[bis(2-methoxyethyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994352
2-[[ethyl(2-methoxyethyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 76994528
5-fluoro-N'-hydroxy-2-(2-methylpropoxymethyl)benzenecarboximidamide
CID 55171941
2-[ethyl(2-methylpropyl)amino]-5-fluoro-N'-hydroxybenzenecarboximidamide
CID 77004495
5-fluoro-N'-hydroxy-2-[(2-hydroxypropylamino)methyl]benzenecarboximidamide
CID 77028593
5-fluoro-2-[(3-fluoro-N-methylanilino)methyl]-N'-hydroxybenzenecarboximidamide
CID 76994464
5-fluoro-N'-hydroxy-2-[2-methylpropyl(pentan-3-yl)amino]benzenecarboximidamide
CID 79490936
5-fluoro-N'-hydroxy-2-(2-propan-2-yloxyethoxymethyl)benzenecarboximidamide
CID 76994345
5-fluoro-N'-hydroxy-2-[[3-methoxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 76994245
5-fluoro-N'-hydroxy-2-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]benzenecarboximidamide
CID 76994502
5-fluoro-N'-hydroxy-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994396
5-fluoro-N'-hydroxy-2-[[methyl(pyridin-2-ylmethyl)amino]methyl]benzenecarboximidamide
CID 76994503

Frequently Asked Questions

What is the IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide (CID 76994337) is 2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is CC(C)CN(Cc1ccc(F)cc1C(N)=NO)CC(C)C.
What is the InChIKey of 2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is IJHULEKGLKOXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-11(2)8-20(9-12(3)4)10-13-5-6-14(17)7-15(13)16(18)19-21/h5-7,11-12,21H,8-10H2,1-4H3,(H2,18,19).
What are the key properties of 2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide?
2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.40 g/mol, XLogP of 3.03, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[bis(2-methylpropyl)amino]methyl]-5-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76994337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).