About but-2-yne-1,4-diamine;dihydrochloride
but-2-yne-1,4-diamine;dihydrochloride (PubChem CID 75480485) has the molecular formula C4H10Cl2N2
and a molecular weight of 157.04 g/mol. Its IUPAC name is but-2-yne-1,4-diamine;dihydrochloride.
Molecular Properties
| Compound Name | but-2-yne-1,4-diamine;dihydrochloride |
|---|
| PubChem CID | 75480485 |
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| Molecular Formula | C4H10Cl2N2 |
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| Molecular Weight | 157.04 g/mol |
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| Exact Mass | 156.02 |
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| IUPAC Name | but-2-yne-1,4-diamine;dihydrochloride |
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| SMILES | Cl.Cl.NCC#CCN |
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| InChI | InChI=1S/C4H8N2.2ClH/c5-3-1-2-4-6;;/h3-6H2;2*1H |
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| InChIKey | GOIUFTIXZRWYQV-UHFFFAOYSA-N |
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| XLogP | -0.25 |
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| TPSA | 52.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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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 | 157.04 |
| LogP ≤ 5 | -0.25 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of but-2-yne-1,4-diamine;dihydrochloride?
The IUPAC name of but-2-yne-1,4-diamine;dihydrochloride (CID 75480485) is but-2-yne-1,4-diamine;dihydrochloride.
What is the SMILES notation for but-2-yne-1,4-diamine;dihydrochloride?
The canonical SMILES for but-2-yne-1,4-diamine;dihydrochloride is Cl.Cl.NCC#CCN.
What is the InChIKey of but-2-yne-1,4-diamine;dihydrochloride?
The InChIKey is GOIUFTIXZRWYQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8N2.2ClH/c5-3-1-2-4-6;;/h3-6H2;2*1H.
What are the key properties of but-2-yne-1,4-diamine;dihydrochloride?
but-2-yne-1,4-diamine;dihydrochloride has a molecular weight of 157.04 g/mol, XLogP of -0.25, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-yne-1,4-diamine;dihydrochloride is sourced from PubChem (CID 75480485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).