2,3-dibromopropylazanium

C3H8Br2N+ — CID 162419213

IUPAC2,3-dibromopropylazanium
SMILES[NH3+]CC(Br)CBr
InChIInChI=1S/C3H7Br2N/c4-1-3(5)2-6/h3H,1-2,6H2/p+1
InChIKeyVKQMAOOHJWXMPL-UHFFFAOYSA-O
MW217.91 g/mol
LogP0.39
Rot. Bonds2

About 2,3-dibromopropylazanium

2,3-dibromopropylazanium (PubChem CID 162419213) has the molecular formula C3H8Br2N+ and a molecular weight of 217.91 g/mol. Its IUPAC name is 2,3-dibromopropylazanium.

Molecular Properties

Compound Name2,3-dibromopropylazanium
PubChem CID162419213
Molecular FormulaC3H8Br2N+
Molecular Weight217.91 g/mol
Exact Mass215.90
IUPAC Name2,3-dibromopropylazanium
SMILES[NH3+]CC(Br)CBr
InChIInChI=1S/C3H7Br2N/c4-1-3(5)2-6/h3H,1-2,6H2/p+1
InChIKeyVKQMAOOHJWXMPL-UHFFFAOYSA-O
XLogP0.39
TPSA27.64 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.91
LogP ≤ 50.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

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 2,3-dibromopropylazanium?
The IUPAC name of 2,3-dibromopropylazanium (CID 162419213) is 2,3-dibromopropylazanium.
What is the SMILES notation for 2,3-dibromopropylazanium?
The canonical SMILES for 2,3-dibromopropylazanium is [NH3+]CC(Br)CBr.
What is the InChIKey of 2,3-dibromopropylazanium?
The InChIKey is VKQMAOOHJWXMPL-UHFFFAOYSA-O. The full InChI is InChI=1S/C3H7Br2N/c4-1-3(5)2-6/h3H,1-2,6H2/p+1.
What are the key properties of 2,3-dibromopropylazanium?
2,3-dibromopropylazanium has a molecular weight of 217.91 g/mol, XLogP of 0.39, 2 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromopropylazanium is sourced from PubChem (CID 162419213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).