5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine

C17H18ClN3O — CID 118541779

IUPAC5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine
SMILESClc1ccc(Nc2ccc(C34CCC(CO3)NC4)cc2)nc1
InChIInChI=1S/C17H18ClN3O/c18-13-3-6-16(19-9-13)21-14-4-1-12(2-5-14)17-8-7-15(10-22-17)20-11-17/h1-6,9,15,20H,7-8,10-11H2,(H,19,21)
InChIKeyMINPZJOKKYBPMD-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.46
Rot. Bonds3

About 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine

5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine (PubChem CID 118541779) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine.

Molecular Properties

Compound Name5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine
PubChem CID118541779
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine
SMILESClc1ccc(Nc2ccc(C34CCC(CO3)NC4)cc2)nc1
InChIInChI=1S/C17H18ClN3O/c18-13-3-6-16(19-9-13)21-14-4-1-12(2-5-14)17-8-7-15(10-22-17)20-11-17/h1-6,9,15,20H,7-8,10-11H2,(H,19,21)
InChIKeyMINPZJOKKYBPMD-UHFFFAOYSA-N
XLogP3.46
TPSA46.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine?
The IUPAC name of 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine (CID 118541779) is 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine.
What is the SMILES notation for 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine?
The canonical SMILES for 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine is Clc1ccc(Nc2ccc(C34CCC(CO3)NC4)cc2)nc1.
What is the InChIKey of 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine?
The InChIKey is MINPZJOKKYBPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c18-13-3-6-16(19-9-13)21-14-4-1-12(2-5-14)17-8-7-15(10-22-17)20-11-17/h1-6,9,15,20H,7-8,10-11H2,(H,19,21).
What are the key properties of 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine?
5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine has a molecular weight of 315.80 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(2-oxa-5-azabicyclo[2.2.2]octan-1-yl)phenyl]pyridin-2-amine is sourced from PubChem (CID 118541779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).