4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine

C9H11BrN2O — CID 77110629

IUPAC4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine
SMILESNCC=CCOc1cncc(Br)c1
InChIInChI=1S/C9H11BrN2O/c10-8-5-9(7-12-6-8)13-4-2-1-3-11/h1-2,5-7H,3-4,11H2
InChIKeyGHUCSBSXUBGSQQ-UHFFFAOYSA-N
MW243.10 g/mol
LogP1.74
Rot. Bonds4

About 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine

4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine (PubChem CID 77110629) has the molecular formula C9H11BrN2O and a molecular weight of 243.10 g/mol. Its IUPAC name is 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine.

Molecular Properties

Compound Name4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine
PubChem CID77110629
Molecular FormulaC9H11BrN2O
Molecular Weight243.10 g/mol
Exact Mass242.01
IUPAC Name4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine
SMILESNCC=CCOc1cncc(Br)c1
InChIInChI=1S/C9H11BrN2O/c10-8-5-9(7-12-6-8)13-4-2-1-3-11/h1-2,5-7H,3-4,11H2
InChIKeyGHUCSBSXUBGSQQ-UHFFFAOYSA-N
XLogP1.74
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.10
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine?
The IUPAC name of 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine (CID 77110629) is 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine.
What is the SMILES notation for 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine?
The canonical SMILES for 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine is NCC=CCOc1cncc(Br)c1.
What is the InChIKey of 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine?
The InChIKey is GHUCSBSXUBGSQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O/c10-8-5-9(7-12-6-8)13-4-2-1-3-11/h1-2,5-7H,3-4,11H2.
What are the key properties of 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine?
4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine has a molecular weight of 243.10 g/mol, XLogP of 1.74, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-3-pyridinyl)oxy]but-2-en-1-amine is sourced from PubChem (CID 77110629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).