(1,1-dimethylaziridin-1-ium-2-yl)methanamine

C5H13N2+ — CID 118384303

IUPAC(1,1-dimethylaziridin-1-ium-2-yl)methanamine
SMILESC[N+]1(C)CC1CN
InChIInChI=1S/C5H13N2/c1-7(2)4-5(7)3-6/h5H,3-4,6H2,1-2H3/q+1
InChIKeyASVVOYBFZALPJW-UHFFFAOYSA-N
MW101.17 g/mol
LogP-0.60
Rot. Bonds1

About (1,1-dimethylaziridin-1-ium-2-yl)methanamine

(1,1-dimethylaziridin-1-ium-2-yl)methanamine (PubChem CID 118384303) has the molecular formula C5H13N2+ and a molecular weight of 101.17 g/mol. Its IUPAC name is (1,1-dimethylaziridin-1-ium-2-yl)methanamine.

Molecular Properties

Compound Name(1,1-dimethylaziridin-1-ium-2-yl)methanamine
PubChem CID118384303
Molecular FormulaC5H13N2+
Molecular Weight101.17 g/mol
Exact Mass101.11
IUPAC Name(1,1-dimethylaziridin-1-ium-2-yl)methanamine
SMILESC[N+]1(C)CC1CN
InChIInChI=1S/C5H13N2/c1-7(2)4-5(7)3-6/h5H,3-4,6H2,1-2H3/q+1
InChIKeyASVVOYBFZALPJW-UHFFFAOYSA-N
XLogP-0.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500101.17
LogP ≤ 5-0.60
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 (1,1-dimethylaziridin-1-ium-2-yl)methanamine?
The IUPAC name of (1,1-dimethylaziridin-1-ium-2-yl)methanamine (CID 118384303) is (1,1-dimethylaziridin-1-ium-2-yl)methanamine.
What is the SMILES notation for (1,1-dimethylaziridin-1-ium-2-yl)methanamine?
The canonical SMILES for (1,1-dimethylaziridin-1-ium-2-yl)methanamine is C[N+]1(C)CC1CN.
What is the InChIKey of (1,1-dimethylaziridin-1-ium-2-yl)methanamine?
The InChIKey is ASVVOYBFZALPJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N2/c1-7(2)4-5(7)3-6/h5H,3-4,6H2,1-2H3/q+1.
What are the key properties of (1,1-dimethylaziridin-1-ium-2-yl)methanamine?
(1,1-dimethylaziridin-1-ium-2-yl)methanamine has a molecular weight of 101.17 g/mol, XLogP of -0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dimethylaziridin-1-ium-2-yl)methanamine is sourced from PubChem (CID 118384303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).