About 4-propoxybutan-1-amine
4-propoxybutan-1-amine (PubChem CID 18672789) has the molecular formula C7H17NO
and a molecular weight of 131.22 g/mol. Its IUPAC name is 4-propoxybutan-1-amine.
Molecular Properties
| Compound Name | 4-propoxybutan-1-amine |
|---|
| PubChem CID | 18672789 |
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| Molecular Formula | C7H17NO |
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| Molecular Weight | 131.22 g/mol |
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| Exact Mass | 131.13 |
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| IUPAC Name | 4-propoxybutan-1-amine |
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| SMILES | CCCOCCCCN |
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| InChI | InChI=1S/C7H17NO/c1-2-6-9-7-4-3-5-8/h2-8H2,1H3 |
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| InChIKey | BAQNAQUBYJGZAP-UHFFFAOYSA-N |
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| XLogP | 1.15 |
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| TPSA | 35.25 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 6 |
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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 |
|---|
| MW ≤ 500 | 131.22 |
| LogP ≤ 5 | 1.15 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-propoxybutan-1-amine?
The IUPAC name of 4-propoxybutan-1-amine (CID 18672789) is 4-propoxybutan-1-amine.
What is the SMILES notation for 4-propoxybutan-1-amine?
The canonical SMILES for 4-propoxybutan-1-amine is CCCOCCCCN.
What is the InChIKey of 4-propoxybutan-1-amine?
The InChIKey is BAQNAQUBYJGZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H17NO/c1-2-6-9-7-4-3-5-8/h2-8H2,1H3.
What are the key properties of 4-propoxybutan-1-amine?
4-propoxybutan-1-amine has a molecular weight of 131.22 g/mol, XLogP of 1.15, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-propoxybutan-1-amine is sourced from PubChem (CID 18672789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).