About N-but-1-ynyl-N'-methyl-N'-propylmethanediamine
N-but-1-ynyl-N'-methyl-N'-propylmethanediamine (PubChem CID 170269417) has the molecular formula C9H18N2
and a molecular weight of 154.26 g/mol. Its IUPAC name is N-but-1-ynyl-N'-methyl-N'-propylmethanediamine.
Molecular Properties
| Compound Name | N-but-1-ynyl-N'-methyl-N'-propylmethanediamine |
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| PubChem CID | 170269417 |
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| Molecular Formula | C9H18N2 |
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| Molecular Weight | 154.26 g/mol |
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| Exact Mass | 154.15 |
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| IUPAC Name | N-but-1-ynyl-N'-methyl-N'-propylmethanediamine |
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| SMILES | CCC#CNCN(C)CCC |
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| InChI | InChI=1S/C9H18N2/c1-4-6-7-10-9-11(3)8-5-2/h10H,4-5,8-9H2,1-3H3 |
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| InChIKey | JAFZZHUBJALZOI-UHFFFAOYSA-N |
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| XLogP | 1.25 |
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| TPSA | 15.27 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 4 |
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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 | 154.26 |
| LogP ≤ 5 | 1.25 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-but-1-ynyl-N'-methyl-N'-propylmethanediamine?
The IUPAC name of N-but-1-ynyl-N'-methyl-N'-propylmethanediamine (CID 170269417) is N-but-1-ynyl-N'-methyl-N'-propylmethanediamine.
What is the SMILES notation for N-but-1-ynyl-N'-methyl-N'-propylmethanediamine?
The canonical SMILES for N-but-1-ynyl-N'-methyl-N'-propylmethanediamine is CCC#CNCN(C)CCC.
What is the InChIKey of N-but-1-ynyl-N'-methyl-N'-propylmethanediamine?
The InChIKey is JAFZZHUBJALZOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2/c1-4-6-7-10-9-11(3)8-5-2/h10H,4-5,8-9H2,1-3H3.
What are the key properties of N-but-1-ynyl-N'-methyl-N'-propylmethanediamine?
N-but-1-ynyl-N'-methyl-N'-propylmethanediamine has a molecular weight of 154.26 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-1-ynyl-N'-methyl-N'-propylmethanediamine is sourced from PubChem (CID 170269417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).