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

C14H22FN3 — CID 43572176

IUPAC3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C(C)CCC)c(F)c1
InChIInChI=1S/C14H22FN3/c1-4-5-10(2)18(3)9-12-7-6-11(14(16)17)8-13(12)15/h6-8,10H,4-5,9H2,1-3H3,(H3,16,17)
InChIKeyGGYKMHCTLKMMRS-UHFFFAOYSA-N
MW251.35 g/mol
LogP2.73
Rot. Bonds6

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

3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide (PubChem CID 43572176) has the molecular formula C14H22FN3 and a molecular weight of 251.35 g/mol. Its IUPAC name is 3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
PubChem CID43572176
Molecular FormulaC14H22FN3
Molecular Weight251.35 g/mol
Exact Mass251.18
IUPAC Name3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN(C)C(C)CCC)c(F)c1
InChIInChI=1S/C14H22FN3/c1-4-5-10(2)18(3)9-12-7-6-11(14(16)17)8-13(12)15/h6-8,10H,4-5,9H2,1-3H3,(H3,16,17)
InChIKeyGGYKMHCTLKMMRS-UHFFFAOYSA-N
XLogP2.73
TPSA53.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.35
LogP ≤ 52.73
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-[[2-methylpropyl(pentan-3-yl)amino]methyl]benzenecarboximidamide
CID 79490942
3-fluoro-4-(propan-2-ylsulfanylmethyl)benzenecarboximidamide
CID 60885148
4-[[butan-2-yl(methyl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 43272941
3-fluoro-4-[[5-hydroxypentyl(methyl)amino]methyl]benzenecarboximidamide
CID 107200217
4-[[(2-chlorophenyl)methyl-methylamino]methyl]-3-fluorobenzenecarboximidamide
CID 61417008
4-[[ethyl(2-methoxyethyl)amino]methyl]-3-fluorobenzenecarboximidamide
CID 61446080
4-[(N-ethyl-3-methylanilino)methyl]-3-fluorobenzenecarboximidamide
CID 61075864
3-fluoro-4-[[methyl-(1-methylpiperidin-3-yl)amino]methyl]benzenecarboximidamide
CID 62547662
3-fluoro-4-[[methyl(2-pyrrolidin-1-ylethyl)amino]methyl]benzenecarboximidamide
CID 63207857
4-(dimethylamino)-3-fluorobenzenecarboximidamide
CID 43658256
4-[butan-2-yl(ethyl)amino]-3-fluorobenzenecarboximidamide
CID 43658301

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide?
The IUPAC name of 3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide (CID 43572176) is 3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide.
What is the SMILES notation for 3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide?
The canonical SMILES for 3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN(C)C(C)CCC)c(F)c1.
What is the InChIKey of 3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide?
The InChIKey is GGYKMHCTLKMMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22FN3/c1-4-5-10(2)18(3)9-12-7-6-11(14(16)17)8-13(12)15/h6-8,10H,4-5,9H2,1-3H3,(H3,16,17).
What are the key properties of 3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide?
3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide has a molecular weight of 251.35 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-[[methyl(pentan-2-yl)amino]methyl]benzenecarboximidamide is sourced from PubChem (CID 43572176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).