About 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate
2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate (PubChem CID 54060872) has the molecular formula C26H57N7O6
and a molecular weight of 563.79 g/mol. Its IUPAC name is 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate.
Molecular Properties
| Compound Name | 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate |
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| PubChem CID | 54060872 |
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| Molecular Formula | C26H57N7O6 |
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| Molecular Weight | 563.79 g/mol |
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| Exact Mass | 563.44 |
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| IUPAC Name | 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate |
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| SMILES | CNC(C)C(=O)NC(C)C(=O)OC.CNC(C)CNC(C)C=O.CNC(C)CNC(C)CNC(C)C(=O)OC |
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| InChI | InChI=1S/C11H25N3O2.C8H16N2O3.C7H16N2O/c1-8(12-4)6-13-9(2)7-14-10(3)11(15)16-5;1-5(9-3)7(11)10-6(2)8(12)13-4;1-6(8-3)4-9-7(2)5-10/h8-10,12-14H,6-7H2,1-5H3;5-6,9H,1-4H3,(H,10,11);5-9H,4H2,1-3H3 |
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| InChIKey | LZPJQBFECSDZRL-UHFFFAOYSA-N |
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| XLogP | -1.23 |
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| TPSA | 170.95 Ų |
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| H-Bond Donors | 7 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 563.79 |
| LogP ≤ 5 | -1.23 |
| H-Bond Donors ≤ 5 | 7 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate?
The IUPAC name of 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate (CID 54060872) is 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate.
What is the SMILES notation for 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate?
The canonical SMILES for 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate is CNC(C)C(=O)NC(C)C(=O)OC.CNC(C)CNC(C)C=O.CNC(C)CNC(C)CNC(C)C(=O)OC.
What is the InChIKey of 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate?
The InChIKey is LZPJQBFECSDZRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H25N3O2.C8H16N2O3.C7H16N2O/c1-8(12-4)6-13-9(2)7-14-10(3)11(15)16-5;1-5(9-3)7(11)10-6(2)8(12)13-4;1-6(8-3)4-9-7(2)5-10/h8-10,12-14H,6-7H2,1-5H3;5-6,9H,1-4H3,(H,10,11);5-9H,4H2,1-3H3.
What are the key properties of 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate?
2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate has a molecular weight of 563.79 g/mol, XLogP of -1.23, 17 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(methylamino)propylamino]propanal;methyl 2-[2-(methylamino)propanoylamino]propanoate;methyl 2-[2-[2-(methylamino)propylamino]propylamino]propanoate is sourced from PubChem (CID 54060872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).