About but-3-ene-1,2-diamine
but-3-ene-1,2-diamine (PubChem CID 12557376) has the molecular formula C4H10N2
and a molecular weight of 86.14 g/mol. Its IUPAC name is but-3-ene-1,2-diamine.
Molecular Properties
| Compound Name | but-3-ene-1,2-diamine |
|---|
| PubChem CID | 12557376 |
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| Molecular Formula | C4H10N2 |
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| Molecular Weight | 86.14 g/mol |
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| Exact Mass | 86.08 |
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| IUPAC Name | but-3-ene-1,2-diamine |
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| SMILES | C=CC(N)CN |
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| InChI | InChI=1S/C4H10N2/c1-2-4(6)3-5/h2,4H,1,3,5-6H2 |
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| InChIKey | CERVUYGDADTULU-UHFFFAOYSA-N |
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| XLogP | -0.54 |
|---|
| TPSA | 52.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 6 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 86.14 |
| LogP ≤ 5 | -0.54 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-3-ene-1,2-diamine?
The IUPAC name of but-3-ene-1,2-diamine (CID 12557376) is but-3-ene-1,2-diamine.
What is the SMILES notation for but-3-ene-1,2-diamine?
The canonical SMILES for but-3-ene-1,2-diamine is C=CC(N)CN.
What is the InChIKey of but-3-ene-1,2-diamine?
The InChIKey is CERVUYGDADTULU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2/c1-2-4(6)3-5/h2,4H,1,3,5-6H2.
What are the key properties of but-3-ene-1,2-diamine?
but-3-ene-1,2-diamine has a molecular weight of 86.14 g/mol, XLogP of -0.54, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-3-ene-1,2-diamine is sourced from PubChem (CID 12557376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).