N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine

C16H23N3O — CID 66411417

IUPACN-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
SMILESCCNCc1cn(CC2CCOCC2)c2ncccc12
InChIInChI=1S/C16H23N3O/c1-2-17-10-14-12-19(11-13-5-8-20-9-6-13)16-15(14)4-3-7-18-16/h3-4,7,12-13,17H,2,5-6,8-11H2,1H3
InChIKeyHGEGJQXTUHIGQL-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.57
Rot. Bonds5

About N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine

N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine (PubChem CID 66411417) has the molecular formula C16H23N3O and a molecular weight of 273.38 g/mol. Its IUPAC name is N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
PubChem CID66411417
Molecular FormulaC16H23N3O
Molecular Weight273.38 g/mol
Exact Mass273.18
IUPAC NameN-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine
SMILESCCNCc1cn(CC2CCOCC2)c2ncccc12
InChIInChI=1S/C16H23N3O/c1-2-17-10-14-12-19(11-13-5-8-20-9-6-13)16-15(14)4-3-7-18-16/h3-4,7,12-13,17H,2,5-6,8-11H2,1H3
InChIKeyHGEGJQXTUHIGQL-UHFFFAOYSA-N
XLogP2.57
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine (CID 66411417) is N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine is CCNCc1cn(CC2CCOCC2)c2ncccc12.
What is the InChIKey of N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine?
The InChIKey is HGEGJQXTUHIGQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O/c1-2-17-10-14-12-19(11-13-5-8-20-9-6-13)16-15(14)4-3-7-18-16/h3-4,7,12-13,17H,2,5-6,8-11H2,1H3.
What are the key properties of N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine?
N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine has a molecular weight of 273.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(oxan-4-ylmethyl)pyrrolo[2,3-b]pyridin-3-yl]methyl]ethanamine is sourced from PubChem (CID 66411417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).