3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine

C8H19N2+ — CID 123404198

IUPAC3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine
SMILESCCC(C)C1C(N)[N+]1(C)C
InChIInChI=1S/C8H19N2/c1-5-6(2)7-8(9)10(7,3)4/h6-8H,5,9H2,1-4H3/q+1
InChIKeyQUCWFNNSWORRFX-UHFFFAOYSA-N
MW143.25 g/mol
LogP0.78
Rot. Bonds2

About 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine

3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine (PubChem CID 123404198) has the molecular formula C8H19N2+ and a molecular weight of 143.25 g/mol. Its IUPAC name is 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine.

Molecular Properties

Compound Name3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine
PubChem CID123404198
Molecular FormulaC8H19N2+
Molecular Weight143.25 g/mol
Exact Mass143.15
IUPAC Name3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine
SMILESCCC(C)C1C(N)[N+]1(C)C
InChIInChI=1S/C8H19N2/c1-5-6(2)7-8(9)10(7,3)4/h6-8H,5,9H2,1-4H3/q+1
InChIKeyQUCWFNNSWORRFX-UHFFFAOYSA-N
XLogP0.78
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.25
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine?
The IUPAC name of 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine (CID 123404198) is 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine.
What is the SMILES notation for 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine?
The canonical SMILES for 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine is CCC(C)C1C(N)[N+]1(C)C.
What is the InChIKey of 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine?
The InChIKey is QUCWFNNSWORRFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H19N2/c1-5-6(2)7-8(9)10(7,3)4/h6-8H,5,9H2,1-4H3/q+1.
What are the key properties of 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine?
3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine has a molecular weight of 143.25 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butan-2-yl-1,1-dimethylaziridin-1-ium-2-amine is sourced from PubChem (CID 123404198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).