2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide

C14H14BrFN4 — CID 107536326

IUPAC2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2cccnc2)c(F)c1Br
InChIInChI=1S/C14H14BrFN4/c1-20(8-9-3-2-6-19-7-9)11-5-4-10(14(17)18)12(15)13(11)16/h2-7H,8H2,1H3,(H3,17,18)
InChIKeyMNYNHGPBUULVBC-UHFFFAOYSA-N
MW337.20 g/mol
LogP2.90
Rot. Bonds4

About 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide

2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide (PubChem CID 107536326) has the molecular formula C14H14BrFN4 and a molecular weight of 337.20 g/mol. Its IUPAC name is 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
PubChem CID107536326
Molecular FormulaC14H14BrFN4
Molecular Weight337.20 g/mol
Exact Mass336.04
IUPAC Name2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)Cc2cccnc2)c(F)c1Br
InChIInChI=1S/C14H14BrFN4/c1-20(8-9-3-2-6-19-7-9)11-5-4-10(14(17)18)12(15)13(11)16/h2-7H,8H2,1H3,(H3,17,18)
InChIKeyMNYNHGPBUULVBC-UHFFFAOYSA-N
XLogP2.90
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.20
LogP ≤ 52.90
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'}

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Related Compounds

2-bromo-3-fluoro-N'-hydroxy-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 107535835
2-bromo-3-fluoro-4-[methyl(thiophen-3-ylmethyl)amino]benzenecarboximidamide
CID 107536321
2-bromo-3-fluoro-4-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 107536523
2-bromo-4-[cyclopropylmethyl(methyl)amino]-3-fluorobenzenecarboximidamide
CID 107536349
2-bromo-3-fluoro-4-[5-hydroxypentyl(methyl)amino]benzenecarboximidamide
CID 107536617
3-methyl-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide
CID 54933735
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzonitrile
CID 107533248
2-bromo-4-[(5-chlorothiophen-2-yl)methyl-methylamino]-3-fluorobenzenecarboximidamide
CID 107536381
2-bromo-3-fluoro-4-[methyl(3,3,3-trifluoropropyl)amino]benzenecarboximidamide
CID 107536524
5-fluoro-2-[[methyl(pyridin-3-ylmethyl)amino]methyl]benzenecarboximidamide
CID 63290756
3-[methyl(pyridin-3-ylmethyl)amino]pyrazine-2-carboximidamide
CID 62684033
6-[methyl(pyridin-3-ylmethyl)amino]pyridine-3-carboximidamide
CID 43563471

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide?
The IUPAC name of 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide (CID 107536326) is 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide?
The canonical SMILES for 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)Cc2cccnc2)c(F)c1Br.
What is the InChIKey of 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide?
The InChIKey is MNYNHGPBUULVBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrFN4/c1-20(8-9-3-2-6-19-7-9)11-5-4-10(14(17)18)12(15)13(11)16/h2-7H,8H2,1H3,(H3,17,18).
What are the key properties of 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide?
2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide has a molecular weight of 337.20 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-fluoro-4-[methyl(pyridin-3-ylmethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 107536326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).