(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

C13H19N3 — CID 25177374

IUPAC(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESN[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C13H19N3/c14-13-11-3-6-16(7-4-11)12(13)8-10-2-1-5-15-9-10/h1-2,5,9,11-13H,3-4,6-8,14H2/t12-,13+/m0/s1
InChIKeyZUCBDKDJRQVFNO-QWHCGFSZSA-N
MW217.32 g/mol
LogP1.05
Rot. Bonds2

About (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine

(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (PubChem CID 25177374) has the molecular formula C13H19N3 and a molecular weight of 217.32 g/mol. Its IUPAC name is (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.

Molecular Properties

Compound Name(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
PubChem CID25177374
Molecular FormulaC13H19N3
Molecular Weight217.32 g/mol
Exact Mass217.16
IUPAC Name(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine
SMILESN[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1
InChIInChI=1S/C13H19N3/c14-13-11-3-6-16(7-4-11)12(13)8-10-2-1-5-15-9-10/h1-2,5,9,11-13H,3-4,6-8,14H2/t12-,13+/m0/s1
InChIKeyZUCBDKDJRQVFNO-QWHCGFSZSA-N
XLogP1.05
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.32
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The IUPAC name of (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine (CID 25177374) is (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine.
What is the SMILES notation for (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The canonical SMILES for (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is N[C@@H]1C2CCN(CC2)[C@H]1Cc1cccnc1.
What is the InChIKey of (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
The InChIKey is ZUCBDKDJRQVFNO-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H19N3/c14-13-11-3-6-16(7-4-11)12(13)8-10-2-1-5-15-9-10/h1-2,5,9,11-13H,3-4,6-8,14H2/t12-,13+/m0/s1.
What are the key properties of (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine?
(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine has a molecular weight of 217.32 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-amine is sourced from PubChem (CID 25177374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).