3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine

C11H14BrClN2O — CID 107143640

IUPAC3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine
SMILESC=CCCOCCNc1ncc(Cl)cc1Br
InChIInChI=1S/C11H14BrClN2O/c1-2-3-5-16-6-4-14-11-10(12)7-9(13)8-15-11/h2,7-8H,1,3-6H2,(H,14,15)
InChIKeyGIBJSFJGOIGQOO-UHFFFAOYSA-N
MW305.60 g/mol
LogP3.50
Rot. Bonds7

About 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine

3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine (PubChem CID 107143640) has the molecular formula C11H14BrClN2O and a molecular weight of 305.60 g/mol. Its IUPAC name is 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine.

Molecular Properties

Compound Name3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine
PubChem CID107143640
Molecular FormulaC11H14BrClN2O
Molecular Weight305.60 g/mol
Exact Mass304.00
IUPAC Name3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine
SMILESC=CCCOCCNc1ncc(Cl)cc1Br
InChIInChI=1S/C11H14BrClN2O/c1-2-3-5-16-6-4-14-11-10(12)7-9(13)8-15-11/h2,7-8H,1,3-6H2,(H,14,15)
InChIKeyGIBJSFJGOIGQOO-UHFFFAOYSA-N
XLogP3.50
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine?
The IUPAC name of 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine (CID 107143640) is 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine.
What is the SMILES notation for 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine?
The canonical SMILES for 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine is C=CCCOCCNc1ncc(Cl)cc1Br.
What is the InChIKey of 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine?
The InChIKey is GIBJSFJGOIGQOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrClN2O/c1-2-3-5-16-6-4-14-11-10(12)7-9(13)8-15-11/h2,7-8H,1,3-6H2,(H,14,15).
What are the key properties of 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine?
3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine has a molecular weight of 305.60 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-but-3-enoxyethyl)-5-chloropyridin-2-amine is sourced from PubChem (CID 107143640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).