N-(3-Methylbutyl)acetamide
CNP0189958.0 · C7H15NO · View on COCONUT ↗
Identifiers
| Name | N-(3-Methylbutyl)acetamide |
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| IUPAC Name | ~{N}-isopentylacetamide |
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| COCONUT ID | CNP0189958.0 |
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| CAS | 13434-12-3 |
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| InChIKey | XWDCLPNMPBQWCW-UHFFFAOYSA-N |
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| InChI | InChI=1S/C7H15NO/c1-6(2)4-5-8-7(3)9/h6H,4-5H2,1-3H3,(H,8,9) |
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| SMILES | CC(=O)NCCC(C)C |
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Properties
| Molecular Formula | C7H15NO |
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| Molecular Weight | 129.20 |
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| Exact Mass | 129.11536 |
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| Log P (ALogP) | 1.17 |
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| TPSA | 29.10 |
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| H-Bond Donors / Acceptors | 1 / 1 |
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| Rotatable Bonds | 3 |
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| Lipinski's Rule of 5 Violations | 0 |
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| QED Drug-likeness | 0.61 |
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| NP-likeness | -0.52 |
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Classification
| NP Pathway | Alkaloids |
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| NP Superclass | |
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| NP Class | |
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| Chemical Superclass | Organic acids and derivatives |
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| Chemical Class | Carboxylic acids and derivatives |
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| Chemical Subclass | Carboxylic acid derivatives |
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Reported in GR-MAPs Plants
Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.
