4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

C16H26FN3O — CID 76912069

IUPAC4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCCCN(Cc1ccc(C(N)=NO)cc1F)C(C)CC
InChIInChI=1S/C16H26FN3O/c1-4-6-9-20(12(3)5-2)11-14-8-7-13(10-15(14)17)16(18)19-21/h7-8,10,12,21H,4-6,9,11H2,1-3H3,(H2,18,19)
InChIKeyIRQJHTIGDCWIHI-UHFFFAOYSA-N
MW295.40 g/mol
LogP3.32
Rot. Bonds8

About 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide

4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (PubChem CID 76912069) has the molecular formula C16H26FN3O and a molecular weight of 295.40 g/mol. Its IUPAC name is 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.

Molecular Properties

Compound Name4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
PubChem CID76912069
Molecular FormulaC16H26FN3O
Molecular Weight295.40 g/mol
Exact Mass295.21
IUPAC Name4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
SMILESCCCCN(Cc1ccc(C(N)=NO)cc1F)C(C)CC
InChIInChI=1S/C16H26FN3O/c1-4-6-9-20(12(3)5-2)11-14-8-7-13(10-15(14)17)16(18)19-21/h7-8,10,12,21H,4-6,9,11H2,1-3H3,(H2,18,19)
InChIKeyIRQJHTIGDCWIHI-UHFFFAOYSA-N
XLogP3.32
TPSA61.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.40
LogP ≤ 53.32
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

4-[[butan-2-yl(2-methoxyethyl)amino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482555
3-fluoro-N'-hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]benzenecarboximidamide
CID 76912514
ethane;3-fluoro-N'-hydroxy-4-[[3-hydroxypropyl(methyl)amino]methyl]benzenecarboximidamide
CID 165399364
3-fluoro-4-[(heptan-2-ylamino)methyl]-N'-hydroxybenzenecarboximidamide
CID 77031929
3-fluoro-4-[[propan-2-yl(propyl)amino]methyl]benzenecarbothioamide
CID 43269585
4-(butylsulfanylmethyl)-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43615816
4-[butan-2-yl(methyl)amino]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 43658169
2-[[butan-2-yl(butyl)amino]methyl]-5-fluoroaniline
CID 64769385
3-fluoro-N'-hydroxy-4-(3-methylbutan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 107749878
3-fluoro-N'-hydroxy-4-(hydroxymethyl)benzenecarboximidamide
CID 50941129
N'-hydroxy-4-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482548
4-[[ethyl-(2-hydroxy-2-methylpropyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide
CID 79379614

Frequently Asked Questions

What is the IUPAC name of 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The IUPAC name of 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide (CID 76912069) is 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide.
What is the SMILES notation for 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The canonical SMILES for 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is CCCCN(Cc1ccc(C(N)=NO)cc1F)C(C)CC.
What is the InChIKey of 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
The InChIKey is IRQJHTIGDCWIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26FN3O/c1-4-6-9-20(12(3)5-2)11-14-8-7-13(10-15(14)17)16(18)19-21/h7-8,10,12,21H,4-6,9,11H2,1-3H3,(H2,18,19).
What are the key properties of 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide?
4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide has a molecular weight of 295.40 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butan-2-yl(butyl)amino]methyl]-3-fluoro-N'-hydroxybenzenecarboximidamide is sourced from PubChem (CID 76912069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).