1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine

C15H28N2 — CID 123740230

IUPAC1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine
SMILESC=CC(CCCC)CN1CC1/C(C)=N/CCC
InChIInChI=1S/C15H28N2/c1-5-8-9-14(7-3)11-17-12-15(17)13(4)16-10-6-2/h7,14-15H,3,5-6,8-12H2,1-2,4H3/b16-13+
InChIKeyZXOBVFZHYUYQFZ-DTQAZKPQSA-N
MW236.40 g/mol
LogP3.53
Rot. Bonds9

About 1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine

1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine (PubChem CID 123740230) has the molecular formula C15H28N2 and a molecular weight of 236.40 g/mol. Its IUPAC name is 1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine.

Molecular Properties

Compound Name1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine
PubChem CID123740230
Molecular FormulaC15H28N2
Molecular Weight236.40 g/mol
Exact Mass236.23
IUPAC Name1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine
SMILESC=CC(CCCC)CN1CC1/C(C)=N/CCC
InChIInChI=1S/C15H28N2/c1-5-8-9-14(7-3)11-17-12-15(17)13(4)16-10-6-2/h7,14-15H,3,5-6,8-12H2,1-2,4H3/b16-13+
InChIKeyZXOBVFZHYUYQFZ-DTQAZKPQSA-N
XLogP3.53
TPSA15.37 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine?
The IUPAC name of 1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine (CID 123740230) is 1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine.
What is the SMILES notation for 1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine?
The canonical SMILES for 1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine is C=CC(CCCC)CN1CC1/C(C)=N/CCC.
What is the InChIKey of 1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine?
The InChIKey is ZXOBVFZHYUYQFZ-DTQAZKPQSA-N. The full InChI is InChI=1S/C15H28N2/c1-5-8-9-14(7-3)11-17-12-15(17)13(4)16-10-6-2/h7,14-15H,3,5-6,8-12H2,1-2,4H3/b16-13+.
What are the key properties of 1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine?
1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine has a molecular weight of 236.40 g/mol, XLogP of 3.53, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-ethenylhexyl)aziridin-2-yl]-N-propylethanimine is sourced from PubChem (CID 123740230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).