About 1-(3-aminopropylamino)but-3-en-2-one
1-(3-aminopropylamino)but-3-en-2-one (PubChem CID 87987925) has the molecular formula C7H14N2O
and a molecular weight of 142.20 g/mol. Its IUPAC name is 1-(3-aminopropylamino)but-3-en-2-one.
Molecular Properties
| Compound Name | 1-(3-aminopropylamino)but-3-en-2-one |
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| PubChem CID | 87987925 |
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| Molecular Formula | C7H14N2O |
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| Molecular Weight | 142.20 g/mol |
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| Exact Mass | 142.11 |
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| IUPAC Name | 1-(3-aminopropylamino)but-3-en-2-one |
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| SMILES | C=CC(=O)CNCCCN |
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| InChI | InChI=1S/C7H14N2O/c1-2-7(10)6-9-5-3-4-8/h2,9H,1,3-6,8H2 |
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| InChIKey | ZZBLROBXYVBZMK-UHFFFAOYSA-N |
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| XLogP | -0.32 |
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| TPSA | 55.12 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 6 |
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| Heavy Atoms | 10 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 142.20 |
| LogP ≤ 5 | -0.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(3-aminopropylamino)but-3-en-2-one?
The IUPAC name of 1-(3-aminopropylamino)but-3-en-2-one (CID 87987925) is 1-(3-aminopropylamino)but-3-en-2-one.
What is the SMILES notation for 1-(3-aminopropylamino)but-3-en-2-one?
The canonical SMILES for 1-(3-aminopropylamino)but-3-en-2-one is C=CC(=O)CNCCCN.
What is the InChIKey of 1-(3-aminopropylamino)but-3-en-2-one?
The InChIKey is ZZBLROBXYVBZMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14N2O/c1-2-7(10)6-9-5-3-4-8/h2,9H,1,3-6,8H2.
What are the key properties of 1-(3-aminopropylamino)but-3-en-2-one?
1-(3-aminopropylamino)but-3-en-2-one has a molecular weight of 142.20 g/mol, XLogP of -0.32, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminopropylamino)but-3-en-2-one is sourced from PubChem (CID 87987925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).