About N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine
N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine (PubChem CID 158341015) has the molecular formula C39H53N5
and a molecular weight of 591.89 g/mol. Its IUPAC name is N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine.
Molecular Properties
| Compound Name | N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine |
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| PubChem CID | 158341015 |
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| Molecular Formula | C39H53N5 |
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| Molecular Weight | 591.89 g/mol |
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| Exact Mass | 591.43 |
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| IUPAC Name | N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine |
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| SMILES | C#CCN(CCCC)CCCC.CCCCN(CCCC)Cc1cn(Cc2cc3cccc4ccc5cccc2c5c43)nn1 |
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| InChI | InChI=1S/C28H32N4.C11H21N/c1-3-5-15-31(16-6-4-2)19-25-20-32(30-29-25)18-24-17-23-11-7-9-21-13-14-22-10-8-12-26(24)28(22)27(21)23;1-4-7-10-12(9-6-3)11-8-5-2/h7-14,17,20H,3-6,15-16,18-19H2,1-2H3;3H,4-5,7-11H2,1-2H3 |
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| InChIKey | GRDTUAGSBZASKB-UHFFFAOYSA-N |
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| XLogP | 9.15 |
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| TPSA | 37.19 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 17 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 591.89 |
| LogP ≤ 5 | 9.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine?
The IUPAC name of N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine (CID 158341015) is N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine.
What is the SMILES notation for N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine?
The canonical SMILES for N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine is C#CCN(CCCC)CCCC.CCCCN(CCCC)Cc1cn(Cc2cc3cccc4ccc5cccc2c5c43)nn1.
What is the InChIKey of N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine?
The InChIKey is GRDTUAGSBZASKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N4.C11H21N/c1-3-5-15-31(16-6-4-2)19-25-20-32(30-29-25)18-24-17-23-11-7-9-21-13-14-22-10-8-12-26(24)28(22)27(21)23;1-4-7-10-12(9-6-3)11-8-5-2/h7-14,17,20H,3-6,15-16,18-19H2,1-2H3;3H,4-5,7-11H2,1-2H3.
What are the key properties of N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine?
N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine has a molecular weight of 591.89 g/mol, XLogP of 9.15, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-prop-2-ynylbutan-1-amine;N-butyl-N-[[1-(pyren-4-ylmethyl)triazol-4-yl]methyl]butan-1-amine is sourced from PubChem (CID 158341015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).