About 2,4,4-triaminopentanal
2,4,4-triaminopentanal (PubChem CID 168758878) has the molecular formula C5H13N3O
and a molecular weight of 131.18 g/mol. Its IUPAC name is 2,4,4-triaminopentanal.
Molecular Properties
| Compound Name | 2,4,4-triaminopentanal |
|---|
| PubChem CID | 168758878 |
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| Molecular Formula | C5H13N3O |
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| Molecular Weight | 131.18 g/mol |
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| Exact Mass | 131.11 |
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| IUPAC Name | 2,4,4-triaminopentanal |
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| SMILES | CC(N)(N)CC(N)C=O |
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| InChI | InChI=1S/C5H13N3O/c1-5(7,8)2-4(6)3-9/h3-4H,2,6-8H2,1H3 |
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| InChIKey | VUIBRZRGYFALGX-UHFFFAOYSA-N |
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| XLogP | -1.46 |
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| TPSA | 95.13 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 9 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 131.18 |
| LogP ≤ 5 | -1.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2,4,4-triaminopentanal?
The IUPAC name of 2,4,4-triaminopentanal (CID 168758878) is 2,4,4-triaminopentanal.
What is the SMILES notation for 2,4,4-triaminopentanal?
The canonical SMILES for 2,4,4-triaminopentanal is CC(N)(N)CC(N)C=O.
What is the InChIKey of 2,4,4-triaminopentanal?
The InChIKey is VUIBRZRGYFALGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13N3O/c1-5(7,8)2-4(6)3-9/h3-4H,2,6-8H2,1H3.
What are the key properties of 2,4,4-triaminopentanal?
2,4,4-triaminopentanal has a molecular weight of 131.18 g/mol, XLogP of -1.46, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4,4-triaminopentanal is sourced from PubChem (CID 168758878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).