About N'-(4-aminobutyl)butane-1,4-diamine
N'-(4-aminobutyl)butane-1,4-diamine (PubChem CID 368) has the molecular formula C8H21N3
and a molecular weight of 159.28 g/mol. Its IUPAC name is N'-(4-aminobutyl)butane-1,4-diamine.
Molecular Properties
| Compound Name | N'-(4-aminobutyl)butane-1,4-diamine |
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| PubChem CID | 368 |
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| Molecular Formula | C8H21N3 |
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| Molecular Weight | 159.28 g/mol |
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| Exact Mass | 159.17 |
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| IUPAC Name | N'-(4-aminobutyl)butane-1,4-diamine |
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| SMILES | NCCCCNCCCCN |
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| InChI | InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2 |
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| InChIKey | UODZHRGDSPLRMD-UHFFFAOYSA-N |
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| XLogP | 0.05 |
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| TPSA | 64.07 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 11 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 159.28 |
| LogP ≤ 5 | 0.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 3 |
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 N'-(4-aminobutyl)butane-1,4-diamine?
The IUPAC name of N'-(4-aminobutyl)butane-1,4-diamine (CID 368) is N'-(4-aminobutyl)butane-1,4-diamine.
What is the SMILES notation for N'-(4-aminobutyl)butane-1,4-diamine?
The canonical SMILES for N'-(4-aminobutyl)butane-1,4-diamine is NCCCCNCCCCN.
What is the InChIKey of N'-(4-aminobutyl)butane-1,4-diamine?
The InChIKey is UODZHRGDSPLRMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H21N3/c9-5-1-3-7-11-8-4-2-6-10/h11H,1-10H2.
What are the key properties of N'-(4-aminobutyl)butane-1,4-diamine?
N'-(4-aminobutyl)butane-1,4-diamine has a molecular weight of 159.28 g/mol, XLogP of 0.05, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-aminobutyl)butane-1,4-diamine is sourced from PubChem (CID 368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).