About hex-1-yn-1-amine
hex-1-yn-1-amine (PubChem CID 15451863) has the molecular formula C6H11N
and a molecular weight of 97.16 g/mol. Its IUPAC name is hex-1-yn-1-amine.
Molecular Properties
| Compound Name | hex-1-yn-1-amine |
|---|
| PubChem CID | 15451863 |
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| Molecular Formula | C6H11N |
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| Molecular Weight | 97.16 g/mol |
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| Exact Mass | 97.09 |
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| IUPAC Name | hex-1-yn-1-amine |
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| SMILES | CCCCC#CN |
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| InChI | InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-4,7H2,1H3 |
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| InChIKey | NHEPKQDGPJQVOO-UHFFFAOYSA-N |
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| XLogP | 1.10 |
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| TPSA | 26.02 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 1 |
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| Rotatable Bonds | 2 |
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| Heavy Atoms | 7 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 97.16 |
| LogP ≤ 5 | 1.10 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 1 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of hex-1-yn-1-amine?
The IUPAC name of hex-1-yn-1-amine (CID 15451863) is hex-1-yn-1-amine.
What is the SMILES notation for hex-1-yn-1-amine?
The canonical SMILES for hex-1-yn-1-amine is CCCCC#CN.
What is the InChIKey of hex-1-yn-1-amine?
The InChIKey is NHEPKQDGPJQVOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N/c1-2-3-4-5-6-7/h2-4,7H2,1H3.
What are the key properties of hex-1-yn-1-amine?
hex-1-yn-1-amine has a molecular weight of 97.16 g/mol, XLogP of 1.10, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for hex-1-yn-1-amine is sourced from PubChem (CID 15451863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).