3-(4-bromobut-1-enyl)pyridin-2-amine

C9H11BrN2 — CID 79603279

IUPAC3-(4-bromobut-1-enyl)pyridin-2-amine
SMILESNc1ncccc1C=CCCBr
InChIInChI=1S/C9H11BrN2/c10-6-2-1-4-8-5-3-7-12-9(8)11/h1,3-5,7H,2,6H2,(H2,11,12)
InChIKeyADGYLOSEWUAJNU-UHFFFAOYSA-N
MW227.11 g/mol
LogP2.46
Rot. Bonds3

About 3-(4-bromobut-1-enyl)pyridin-2-amine

3-(4-bromobut-1-enyl)pyridin-2-amine (PubChem CID 79603279) has the molecular formula C9H11BrN2 and a molecular weight of 227.11 g/mol. Its IUPAC name is 3-(4-bromobut-1-enyl)pyridin-2-amine.

Molecular Properties

Compound Name3-(4-bromobut-1-enyl)pyridin-2-amine
PubChem CID79603279
Molecular FormulaC9H11BrN2
Molecular Weight227.11 g/mol
Exact Mass226.01
IUPAC Name3-(4-bromobut-1-enyl)pyridin-2-amine
SMILESNc1ncccc1C=CCCBr
InChIInChI=1S/C9H11BrN2/c10-6-2-1-4-8-5-3-7-12-9(8)11/h1,3-5,7H,2,6H2,(H2,11,12)
InChIKeyADGYLOSEWUAJNU-UHFFFAOYSA-N
XLogP2.46
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.11
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromobut-1-enyl)pyridin-2-amine?
The IUPAC name of 3-(4-bromobut-1-enyl)pyridin-2-amine (CID 79603279) is 3-(4-bromobut-1-enyl)pyridin-2-amine.
What is the SMILES notation for 3-(4-bromobut-1-enyl)pyridin-2-amine?
The canonical SMILES for 3-(4-bromobut-1-enyl)pyridin-2-amine is Nc1ncccc1C=CCCBr.
What is the InChIKey of 3-(4-bromobut-1-enyl)pyridin-2-amine?
The InChIKey is ADGYLOSEWUAJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2/c10-6-2-1-4-8-5-3-7-12-9(8)11/h1,3-5,7H,2,6H2,(H2,11,12).
What are the key properties of 3-(4-bromobut-1-enyl)pyridin-2-amine?
3-(4-bromobut-1-enyl)pyridin-2-amine has a molecular weight of 227.11 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromobut-1-enyl)pyridin-2-amine is sourced from PubChem (CID 79603279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).