About N-tert-butylethanimine oxide
N-tert-butylethanimine oxide (PubChem CID 13033933) has the molecular formula C6H13NO
and a molecular weight of 115.18 g/mol. Its IUPAC name is N-tert-butylethanimine oxide.
Molecular Properties
| Compound Name | N-tert-butylethanimine oxide |
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| PubChem CID | 13033933 |
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| Molecular Formula | C6H13NO |
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| Molecular Weight | 115.18 g/mol |
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| Exact Mass | 115.10 |
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| IUPAC Name | N-tert-butylethanimine oxide |
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| SMILES | C/C=[N+](\[O-])C(C)(C)C |
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| InChI | InChI=1S/C6H13NO/c1-5-7(8)6(2,3)4/h5H,1-4H3/b7-5- |
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| InChIKey | BOKHYBASCWUKFT-ALCCZGGFSA-N |
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| XLogP | 1.39 |
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| TPSA | 26.07 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | |
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| Heavy Atoms | 8 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 115.18 |
| LogP ≤ 5 | 1.39 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-tert-butylethanimine oxide?
The IUPAC name of N-tert-butylethanimine oxide (CID 13033933) is N-tert-butylethanimine oxide.
What is the SMILES notation for N-tert-butylethanimine oxide?
The canonical SMILES for N-tert-butylethanimine oxide is C/C=[N+](\[O-])C(C)(C)C.
What is the InChIKey of N-tert-butylethanimine oxide?
The InChIKey is BOKHYBASCWUKFT-ALCCZGGFSA-N. The full InChI is InChI=1S/C6H13NO/c1-5-7(8)6(2,3)4/h5H,1-4H3/b7-5-.
What are the key properties of N-tert-butylethanimine oxide?
N-tert-butylethanimine oxide has a molecular weight of 115.18 g/mol, XLogP of 1.39, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylethanimine oxide is sourced from PubChem (CID 13033933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).