3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide

C17H28FN3 — CID 79490942

IUPAC3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC(C)C)C(CC)CC)c(F)c1
InChIInChI=1S/C17H28FN3/c1-5-15(6-2)21(10-12(3)4)11-14-8-7-13(17(19)20)9-16(14)18/h7-9,12,15H,5-6,10-11H2,1-4H3,(H3,19,20)
InChIKeyUXEQPJQEVBLWFC-UHFFFAOYSA-N
MW293.43 g/mol
LogP3.76
Rot. Bonds8

About 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide

3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide (PubChem CID 79490942) has the molecular formula C17H28FN3 and a molecular weight of 293.43 g/mol. Its IUPAC name is 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
PubChem CID79490942
Molecular FormulaC17H28FN3
Molecular Weight293.43 g/mol
Exact Mass293.23
IUPAC Name3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(CC(C)C)C(CC)CC)c(F)c1
InChIInChI=1S/C17H28FN3/c1-5-15(6-2)21(10-12(3)4)11-14-8-7-13(17(19)20)9-16(14)18/h7-9,12,15H,5-6,10-11H2,1-4H3,(H3,19,20)
InChIKeyUXEQPJQEVBLWFC-UHFFFAOYSA-N
XLogP3.76
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-4-[[methyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 43571163
3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
CID 43572176
3-chloro-4-[[2-hydroxyethyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 102667847
3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 43658301
4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide
CID 61075864
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide
CID 107200217
3-fluoro-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207857
3-fluoro-4-(2-methylpropoxy)benzenecarboximidamide;hydrochloride
CID 82253205
1-(3,4-difluorophenyl)-2-[2-methylpropyl(pentan-3-yl)amino]ethanone
CID 79491183

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide (CID 79490942) is 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(CC(C)C)C(CC)CC)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is UXEQPJQEVBLWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28FN3/c1-5-15(6-2)21(10-12(3)4)11-14-8-7-13(17(19)20)9-16(14)18/h7-9,12,15H,5-6,10-11H2,1-4H3,(H3,19,20).
What are the key properties of 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide?
3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 293.43 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 79490942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).