6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine

C14H20BrN3 — CID 113420505

IUPAC6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine
SMILESCc1c(N)cnc(N2CCCC3CCCC32)c1Br
InChIInChI=1S/C14H20BrN3/c1-9-11(16)8-17-14(13(9)15)18-7-3-5-10-4-2-6-12(10)18/h8,10,12H,2-7,16H2,1H3
InChIKeyAMAGBMLBSNOJNM-UHFFFAOYSA-N
MW310.24 g/mol
LogP3.50
Rot. Bonds1

About 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine

6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine (PubChem CID 113420505) has the molecular formula C14H20BrN3 and a molecular weight of 310.24 g/mol. Its IUPAC name is 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine.

Molecular Properties

Compound Name6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine
PubChem CID113420505
Molecular FormulaC14H20BrN3
Molecular Weight310.24 g/mol
Exact Mass309.08
IUPAC Name6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine
SMILESCc1c(N)cnc(N2CCCC3CCCC32)c1Br
InChIInChI=1S/C14H20BrN3/c1-9-11(16)8-17-14(13(9)15)18-7-3-5-10-4-2-6-12(10)18/h8,10,12H,2-7,16H2,1H3
InChIKeyAMAGBMLBSNOJNM-UHFFFAOYSA-N
XLogP3.50
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.24
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine?
The IUPAC name of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine (CID 113420505) is 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine.
What is the SMILES notation for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine?
The canonical SMILES for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine is Cc1c(N)cnc(N2CCCC3CCCC32)c1Br.
What is the InChIKey of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine?
The InChIKey is AMAGBMLBSNOJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3/c1-9-11(16)8-17-14(13(9)15)18-7-3-5-10-4-2-6-12(10)18/h8,10,12H,2-7,16H2,1H3.
What are the key properties of 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine?
6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine has a molecular weight of 310.24 g/mol, XLogP of 3.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)-5-bromo-4-methylpyridin-3-amine is sourced from PubChem (CID 113420505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).