1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine

C15H18N2O — CID 71447104

IUPAC1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine
SMILESC=CCCC1(C=NN2CC2c2ccccc2)CO1
InChIInChI=1S/C15H18N2O/c1-2-3-9-15(12-18-15)11-16-17-10-14(17)13-7-5-4-6-8-13/h2,4-8,11,14H,1,3,9-10,12H2
InChIKeyRFMJHRBJMWHOFD-UHFFFAOYSA-N
MW242.32 g/mol
LogP2.76
Rot. Bonds6

About 1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine

1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine (PubChem CID 71447104) has the molecular formula C15H18N2O and a molecular weight of 242.32 g/mol. Its IUPAC name is 1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine.

Molecular Properties

Compound Name1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine
PubChem CID71447104
Molecular FormulaC15H18N2O
Molecular Weight242.32 g/mol
Exact Mass242.14
IUPAC Name1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine
SMILESC=CCCC1(C=NN2CC2c2ccccc2)CO1
InChIInChI=1S/C15H18N2O/c1-2-3-9-15(12-18-15)11-16-17-10-14(17)13-7-5-4-6-8-13/h2,4-8,11,14H,1,3,9-10,12H2
InChIKeyRFMJHRBJMWHOFD-UHFFFAOYSA-N
XLogP2.76
TPSA27.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.32
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine?
The IUPAC name of 1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine (CID 71447104) is 1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine.
What is the SMILES notation for 1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine?
The canonical SMILES for 1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine is C=CCCC1(C=NN2CC2c2ccccc2)CO1.
What is the InChIKey of 1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine?
The InChIKey is RFMJHRBJMWHOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O/c1-2-3-9-15(12-18-15)11-16-17-10-14(17)13-7-5-4-6-8-13/h2,4-8,11,14H,1,3,9-10,12H2.
What are the key properties of 1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine?
1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine has a molecular weight of 242.32 g/mol, XLogP of 2.76, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-but-3-enyloxiran-2-yl)-N-(2-phenylaziridin-1-yl)methanimine is sourced from PubChem (CID 71447104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).