About N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane
N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane (PubChem CID 143345831) has the molecular formula C29H57N5
and a molecular weight of 475.81 g/mol. Its IUPAC name is N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane.
Molecular Properties
| Compound Name | N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane |
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| PubChem CID | 143345831 |
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| Molecular Formula | C29H57N5 |
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| Molecular Weight | 475.81 g/mol |
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| Exact Mass | 475.46 |
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| IUPAC Name | N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane |
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| SMILES | C=C(N)C(C)C.C=CC/C(C)=N/CC.C=CCCNC(=C)C(=N/C=C)/C(C)=N/C.CC.CCC |
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| InChI | InChI=1S/C12H19N3.C7H13N.C5H11N.C3H8.C2H6/c1-6-8-9-15-11(4)12(14-7-2)10(3)13-5;1-4-6-7(3)8-5-2;1-4(2)5(3)6;1-3-2;1-2/h6-7,15H,1-2,4,8-9H2,3,5H3;4H,1,5-6H2,2-3H3;4H,3,6H2,1-2H3;3H2,1-2H3;1-2H3/b13-10+,14-12+;8-7+;;; |
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| InChIKey | FQPNGLHNQSECKN-BCIXSINVSA-N |
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| XLogP | 7.94 |
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| TPSA | 75.13 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 34 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 475.81 |
| LogP ≤ 5 | 7.94 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Analyze N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane?
The IUPAC name of N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane (CID 143345831) is N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane.
What is the SMILES notation for N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane?
The canonical SMILES for N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane is C=C(N)C(C)C.C=CC/C(C)=N/CC.C=CCCNC(=C)C(=N/C=C)/C(C)=N/C.CC.CCC.
What is the InChIKey of N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane?
The InChIKey is FQPNGLHNQSECKN-BCIXSINVSA-N. The full InChI is InChI=1S/C12H19N3.C7H13N.C5H11N.C3H8.C2H6/c1-6-8-9-15-11(4)12(14-7-2)10(3)13-5;1-4-6-7(3)8-5-2;1-4(2)5(3)6;1-3-2;1-2/h6-7,15H,1-2,4,8-9H2,3,5H3;4H,1,5-6H2,2-3H3;4H,3,6H2,1-2H3;3H2,1-2H3;1-2H3/b13-10+,14-12+;8-7+;;;.
What are the key properties of N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane?
N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane has a molecular weight of 475.81 g/mol, XLogP of 7.94, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-3-enyl-3-ethenylimino-4-methyliminopent-1-en-2-amine;ethane;N-ethylpent-4-en-2-imine;3-methylbut-1-en-2-amine;propane is sourced from PubChem (CID 143345831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).