4-bromobut-2-en-1-amine

C4H8BrN — CID 57056022

IUPAC4-bromobut-2-en-1-amine
SMILESNCC=CCBr
InChIInChI=1S/C4H8BrN/c5-3-1-2-4-6/h1-2H,3-4,6H2
InChIKeyPQYSIUWVHGUQGT-UHFFFAOYSA-N
MW150.02 g/mol
LogP0.90
Rot. Bonds2

About 4-bromobut-2-en-1-amine

4-bromobut-2-en-1-amine (PubChem CID 57056022) has the molecular formula C4H8BrN and a molecular weight of 150.02 g/mol. Its IUPAC name is 4-bromobut-2-en-1-amine.

Molecular Properties

Compound Name4-bromobut-2-en-1-amine
PubChem CID57056022
Molecular FormulaC4H8BrN
Molecular Weight150.02 g/mol
Exact Mass148.98
IUPAC Name4-bromobut-2-en-1-amine
SMILESNCC=CCBr
InChIInChI=1S/C4H8BrN/c5-3-1-2-4-6/h1-2H,3-4,6H2
InChIKeyPQYSIUWVHGUQGT-UHFFFAOYSA-N
XLogP0.90
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.02
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-bromobut-2-en-1-amine?
The IUPAC name of 4-bromobut-2-en-1-amine (CID 57056022) is 4-bromobut-2-en-1-amine.
What is the SMILES notation for 4-bromobut-2-en-1-amine?
The canonical SMILES for 4-bromobut-2-en-1-amine is NCC=CCBr.
What is the InChIKey of 4-bromobut-2-en-1-amine?
The InChIKey is PQYSIUWVHGUQGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8BrN/c5-3-1-2-4-6/h1-2H,3-4,6H2.
What are the key properties of 4-bromobut-2-en-1-amine?
4-bromobut-2-en-1-amine has a molecular weight of 150.02 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobut-2-en-1-amine is sourced from PubChem (CID 57056022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).