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

C15H17BrN4 — CID 82799848

IUPAC3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCc2ccncc2)c(Br)c1
InChIInChI=1S/C15H17BrN4/c1-20(9-6-11-4-7-19-8-5-11)14-3-2-12(15(17)18)10-13(14)16/h2-5,7-8,10H,6,9H2,1H3,(H3,17,18)
InChIKeyHGXJBUPTAGMNIA-UHFFFAOYSA-N
MW333.23 g/mol
LogP2.81
Rot. Bonds5

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

3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide (PubChem CID 82799848) has the molecular formula C15H17BrN4 and a molecular weight of 333.23 g/mol. Its IUPAC name is 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide.

Molecular Properties

Compound Name3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
PubChem CID82799848
Molecular FormulaC15H17BrN4
Molecular Weight333.23 g/mol
Exact Mass332.06
IUPAC Name3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(N(C)CCc2ccncc2)c(Br)c1
InChIInChI=1S/C15H17BrN4/c1-20(9-6-11-4-7-19-8-5-11)14-3-2-12(15(17)18)10-13(14)16/h2-5,7-8,10H,6,9H2,1H3,(H3,17,18)
InChIKeyHGXJBUPTAGMNIA-UHFFFAOYSA-N
XLogP2.81
TPSA66.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.23
LogP ≤ 52.81
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

5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 62493585
5-fluoro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 63673073
3-bromo-4-[2,2-dimethylpropyl(methyl)amino]benzenecarboximidamide
CID 82800268
6-[methyl(2-pyridin-4-ylethyl)amino]pyridine-3-carboximidamide
CID 54943583
4-methoxy-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide
CID 81299445
3-bromo-4-[cyclopentylmethyl(methyl)amino]benzenecarboximidamide
CID 82799214
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzonitrile
CID 82713869
3-bromo-4-[(2-fluorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799105
3-bromo-4-[(2-chlorophenyl)methyl-methylamino]benzenecarboximidamide
CID 82799418
4-[bis(2-methoxyethyl)amino]-3-bromobenzenecarboximidamide
CID 82799955
3-bromo-4-[3,3-dimethylbutan-2-yl(methyl)amino]benzenecarboximidamide
CID 82798993
3-[methyl(2-phenylethyl)amino]benzenecarboximidamide
CID 62971177

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide?
The IUPAC name of 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide (CID 82799848) is 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide.
What is the SMILES notation for 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide?
The canonical SMILES for 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(N(C)CCc2ccncc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide?
The InChIKey is HGXJBUPTAGMNIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN4/c1-20(9-6-11-4-7-19-8-5-11)14-3-2-12(15(17)18)10-13(14)16/h2-5,7-8,10H,6,9H2,1H3,(H3,17,18).
What are the key properties of 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide?
3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide has a molecular weight of 333.23 g/mol, XLogP of 2.81, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[methyl(2-pyridin-4-ylethyl)amino]benzenecarboximidamide is sourced from PubChem (CID 82799848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).