3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane

C14H21N3 — CID 81490535

IUPAC3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(c1ccccn1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H21N3/c1-11(14-4-2-3-8-15-14)17-9-7-12-5-6-13(10-17)16-12/h2-4,8,11-13,16H,5-7,9-10H2,1H3
InChIKeyPYKXXJMOCRZBQT-UHFFFAOYSA-N
MW231.34 g/mol
LogP1.97
Rot. Bonds2

About 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane

3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane (PubChem CID 81490535) has the molecular formula C14H21N3 and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane.

Molecular Properties

Compound Name3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane
PubChem CID81490535
Molecular FormulaC14H21N3
Molecular Weight231.34 g/mol
Exact Mass231.17
IUPAC Name3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane
SMILESCC(c1ccccn1)N1CCC2CCC(C1)N2
InChIInChI=1S/C14H21N3/c1-11(14-4-2-3-8-15-14)17-9-7-12-5-6-13(10-17)16-12/h2-4,8,11-13,16H,5-7,9-10H2,1H3
InChIKeyPYKXXJMOCRZBQT-UHFFFAOYSA-N
XLogP1.97
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane?
The IUPAC name of 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane (CID 81490535) is 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane.
What is the SMILES notation for 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane?
The canonical SMILES for 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane is CC(c1ccccn1)N1CCC2CCC(C1)N2.
What is the InChIKey of 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane?
The InChIKey is PYKXXJMOCRZBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3/c1-11(14-4-2-3-8-15-14)17-9-7-12-5-6-13(10-17)16-12/h2-4,8,11-13,16H,5-7,9-10H2,1H3.
What are the key properties of 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane?
3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane has a molecular weight of 231.34 g/mol, XLogP of 1.97, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-pyridin-2-ylethyl)-3,9-diazabicyclo[4.2.1]nonane is sourced from PubChem (CID 81490535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).