1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine

C4H9N2+ — CID 163655938

IUPAC1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine
SMILESC[N+]12CC1C2N
InChIInChI=1S/C4H9N2/c1-6-2-3(6)4(6)5/h3-4H,2,5H2,1H3/q+1
InChIKeyZKYIGAVAWUMHBP-UHFFFAOYSA-N
MW85.13 g/mol
LogP-0.89
Rot. Bonds

About 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine

1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine (PubChem CID 163655938) has the molecular formula C4H9N2+ and a molecular weight of 85.13 g/mol. Its IUPAC name is 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine.

Molecular Properties

Compound Name1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine
PubChem CID163655938
Molecular FormulaC4H9N2+
Molecular Weight85.13 g/mol
Exact Mass85.08
IUPAC Name1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine
SMILESC[N+]12CC1C2N
InChIInChI=1S/C4H9N2/c1-6-2-3(6)4(6)5/h3-4H,2,5H2,1H3/q+1
InChIKeyZKYIGAVAWUMHBP-UHFFFAOYSA-N
XLogP-0.89
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50085.13
LogP ≤ 5-0.89
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 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine?
The IUPAC name of 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine (CID 163655938) is 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine.
What is the SMILES notation for 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine?
The canonical SMILES for 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine is C[N+]12CC1C2N.
What is the InChIKey of 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine?
The InChIKey is ZKYIGAVAWUMHBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N2/c1-6-2-3(6)4(6)5/h3-4H,2,5H2,1H3/q+1.
What are the key properties of 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine?
1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine has a molecular weight of 85.13 g/mol, XLogP of -0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-azoniabicyclo[1.1.0]butan-2-amine is sourced from PubChem (CID 163655938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).