3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine

C12H14BrN3 — CID 176927661

IUPAC3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine
SMILESCc1c(Br)cn(Cc2cccnc2N)c1C
InChIInChI=1S/C12H14BrN3/c1-8-9(2)16(7-11(8)13)6-10-4-3-5-15-12(10)14/h3-5,7H,6H2,1-2H3,(H2,14,15)
InChIKeyJYBOMPKGUIIZTL-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.89
Rot. Bonds2

About 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine

3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine (PubChem CID 176927661) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine
PubChem CID176927661
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine
SMILESCc1c(Br)cn(Cc2cccnc2N)c1C
InChIInChI=1S/C12H14BrN3/c1-8-9(2)16(7-11(8)13)6-10-4-3-5-15-12(10)14/h3-5,7H,6H2,1-2H3,(H2,14,15)
InChIKeyJYBOMPKGUIIZTL-UHFFFAOYSA-N
XLogP2.89
TPSA43.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine?
The IUPAC name of 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine (CID 176927661) is 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine.
What is the SMILES notation for 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine?
The canonical SMILES for 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine is Cc1c(Br)cn(Cc2cccnc2N)c1C.
What is the InChIKey of 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine?
The InChIKey is JYBOMPKGUIIZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-8-9(2)16(7-11(8)13)6-10-4-3-5-15-12(10)14/h3-5,7H,6H2,1-2H3,(H2,14,15).
What are the key properties of 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine?
3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine has a molecular weight of 280.17 g/mol, XLogP of 2.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2,3-dimethylpyrrol-1-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 176927661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).