About N-ethylbut-1-en-1-imine
N-ethylbut-1-en-1-imine (PubChem CID 152748831) has the molecular formula C6H11N
and a molecular weight of 97.16 g/mol. Its IUPAC name is N-ethylbut-1-en-1-imine.
Molecular Properties
| Compound Name | N-ethylbut-1-en-1-imine |
|---|
| PubChem CID | 152748831 |
|---|
| Molecular Formula | C6H11N |
|---|
| Molecular Weight | 97.16 g/mol |
|---|
| Exact Mass | 97.09 |
|---|
| IUPAC Name | N-ethylbut-1-en-1-imine |
|---|
| SMILES | CCC=C=NCC |
|---|
| InChI | InChI=1S/C6H11N/c1-3-5-6-7-4-2/h5H,3-4H2,1-2H3 |
|---|
| InChIKey | QYCISEHWYJLTAI-UHFFFAOYSA-N |
|---|
| XLogP | 1.64 |
|---|
| TPSA | 12.36 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
|---|
| Heavy Atoms | 7 |
|---|
| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 97.16 |
| LogP ≤ 5 | 1.64 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of N-ethylbut-1-en-1-imine?
The IUPAC name of N-ethylbut-1-en-1-imine (CID 152748831) is N-ethylbut-1-en-1-imine.
What is the SMILES notation for N-ethylbut-1-en-1-imine?
The canonical SMILES for N-ethylbut-1-en-1-imine is CCC=C=NCC.
What is the InChIKey of N-ethylbut-1-en-1-imine?
The InChIKey is QYCISEHWYJLTAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N/c1-3-5-6-7-4-2/h5H,3-4H2,1-2H3.
What are the key properties of N-ethylbut-1-en-1-imine?
N-ethylbut-1-en-1-imine has a molecular weight of 97.16 g/mol, XLogP of 1.64, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethylbut-1-en-1-imine is sourced from PubChem (CID 152748831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).