About N'-(oxiran-2-ylmethyl)propane-1,3-diamine
N'-(oxiran-2-ylmethyl)propane-1,3-diamine (PubChem CID 87489104) has the molecular formula C6H14N2O
and a molecular weight of 130.19 g/mol. Its IUPAC name is N'-(oxiran-2-ylmethyl)propane-1,3-diamine.
Molecular Properties
| Compound Name | N'-(oxiran-2-ylmethyl)propane-1,3-diamine |
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| PubChem CID | 87489104 |
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| Molecular Formula | C6H14N2O |
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| Molecular Weight | 130.19 g/mol |
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| Exact Mass | 130.11 |
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| IUPAC Name | N'-(oxiran-2-ylmethyl)propane-1,3-diamine |
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| SMILES | NCCCNCC1CO1 |
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| InChI | InChI=1S/C6H14N2O/c7-2-1-3-8-4-6-5-9-6/h6,8H,1-5,7H2 |
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| InChIKey | QLEUTIMFRUIWJJ-UHFFFAOYSA-N |
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| XLogP | -0.68 |
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| TPSA | 50.58 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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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 |
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| MW ≤ 500 | 130.19 |
| LogP ≤ 5 | -0.68 |
| 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': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-(oxiran-2-ylmethyl)propane-1,3-diamine?
The IUPAC name of N'-(oxiran-2-ylmethyl)propane-1,3-diamine (CID 87489104) is N'-(oxiran-2-ylmethyl)propane-1,3-diamine.
What is the SMILES notation for N'-(oxiran-2-ylmethyl)propane-1,3-diamine?
The canonical SMILES for N'-(oxiran-2-ylmethyl)propane-1,3-diamine is NCCCNCC1CO1.
What is the InChIKey of N'-(oxiran-2-ylmethyl)propane-1,3-diamine?
The InChIKey is QLEUTIMFRUIWJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14N2O/c7-2-1-3-8-4-6-5-9-6/h6,8H,1-5,7H2.
What are the key properties of N'-(oxiran-2-ylmethyl)propane-1,3-diamine?
N'-(oxiran-2-ylmethyl)propane-1,3-diamine has a molecular weight of 130.19 g/mol, XLogP of -0.68, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(oxiran-2-ylmethyl)propane-1,3-diamine is sourced from PubChem (CID 87489104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).