2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone

C9H13N3O2 — CID 116590825

IUPAC2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone
SMILESNCCOCC(=O)c1cnccc1N
InChIInChI=1S/C9H13N3O2/c10-2-4-14-6-9(13)7-5-12-3-1-8(7)11/h1,3,5H,2,4,6,10H2,(H2,11,12)
InChIKeyQRQPJVIYBOUUHW-UHFFFAOYSA-N
MW195.22 g/mol
LogP-0.18
Rot. Bonds5

About 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone

2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone (PubChem CID 116590825) has the molecular formula C9H13N3O2 and a molecular weight of 195.22 g/mol. Its IUPAC name is 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone
PubChem CID116590825
Molecular FormulaC9H13N3O2
Molecular Weight195.22 g/mol
Exact Mass195.10
IUPAC Name2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone
SMILESNCCOCC(=O)c1cnccc1N
InChIInChI=1S/C9H13N3O2/c10-2-4-14-6-9(13)7-5-12-3-1-8(7)11/h1,3,5H,2,4,6,10H2,(H2,11,12)
InChIKeyQRQPJVIYBOUUHW-UHFFFAOYSA-N
XLogP-0.18
TPSA91.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone?
The IUPAC name of 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone (CID 116590825) is 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone.
What is the SMILES notation for 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone?
The canonical SMILES for 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone is NCCOCC(=O)c1cnccc1N.
What is the InChIKey of 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone?
The InChIKey is QRQPJVIYBOUUHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2/c10-2-4-14-6-9(13)7-5-12-3-1-8(7)11/h1,3,5H,2,4,6,10H2,(H2,11,12).
What are the key properties of 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone?
2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone has a molecular weight of 195.22 g/mol, XLogP of -0.18, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-aminoethoxy)-1-(4-amino-3-pyridinyl)ethanone is sourced from PubChem (CID 116590825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).