About 1-(ethylamino)but-3-en-1-ol
1-(ethylamino)but-3-en-1-ol (PubChem CID 121330208) has the molecular formula C6H13NO
and a molecular weight of 115.18 g/mol. Its IUPAC name is 1-(ethylamino)but-3-en-1-ol.
Molecular Properties
| Compound Name | 1-(ethylamino)but-3-en-1-ol |
|---|
| PubChem CID | 121330208 |
|---|
| Molecular Formula | C6H13NO |
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| Molecular Weight | 115.18 g/mol |
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| Exact Mass | 115.10 |
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| IUPAC Name | 1-(ethylamino)but-3-en-1-ol |
|---|
| SMILES | C=CCC(O)NCC |
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| InChI | InChI=1S/C6H13NO/c1-3-5-6(8)7-4-2/h3,6-8H,1,4-5H2,2H3 |
|---|
| InChIKey | WTGXHUMMPKXOON-UHFFFAOYSA-N |
|---|
| XLogP | 0.49 |
|---|
| TPSA | 32.26 Ų |
|---|
| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 115.18 |
| LogP ≤ 5 | 0.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
|---|
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Frequently Asked Questions
What is the IUPAC name of 1-(ethylamino)but-3-en-1-ol?
The IUPAC name of 1-(ethylamino)but-3-en-1-ol (CID 121330208) is 1-(ethylamino)but-3-en-1-ol.
What is the SMILES notation for 1-(ethylamino)but-3-en-1-ol?
The canonical SMILES for 1-(ethylamino)but-3-en-1-ol is C=CCC(O)NCC.
What is the InChIKey of 1-(ethylamino)but-3-en-1-ol?
The InChIKey is WTGXHUMMPKXOON-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-3-5-6(8)7-4-2/h3,6-8H,1,4-5H2,2H3.
What are the key properties of 1-(ethylamino)but-3-en-1-ol?
1-(ethylamino)but-3-en-1-ol has a molecular weight of 115.18 g/mol, XLogP of 0.49, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(ethylamino)but-3-en-1-ol is sourced from PubChem (CID 121330208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).