About N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine
N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine (PubChem CID 144923978) has the molecular formula C36H57FN2
and a molecular weight of 536.86 g/mol. Its IUPAC name is N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine.
Molecular Properties
| Compound Name | N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine |
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| PubChem CID | 144923978 |
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| Molecular Formula | C36H57FN2 |
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| Molecular Weight | 536.86 g/mol |
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| Exact Mass | 536.45 |
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| IUPAC Name | N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine |
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| SMILES | CCC/C=C(/c1ccc(/N=C(\CCC)C(C)CC)c(C)c1)c1ccc(F)cc1C.CCCCCN(C)CCC |
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| InChI | InChI=1S/C27H36FN.C9H21N/c1-7-10-12-25(24-15-14-23(28)18-20(24)5)22-13-16-27(21(6)17-22)29-26(11-8-2)19(4)9-3;1-4-6-7-9-10(3)8-5-2/h12-19H,7-11H2,1-6H3;4-9H2,1-3H3/b25-12-,29-26+; |
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| InChIKey | XIZNCAIJNGXJTJ-XSXFKWRGSA-N |
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| XLogP | 11.11 |
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| TPSA | 15.60 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 536.86 |
| LogP ≤ 5 | 11.11 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine?
The IUPAC name of N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine (CID 144923978) is N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine.
What is the SMILES notation for N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine?
The canonical SMILES for N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine is CCC/C=C(/c1ccc(/N=C(\CCC)C(C)CC)c(C)c1)c1ccc(F)cc1C.CCCCCN(C)CCC.
What is the InChIKey of N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine?
The InChIKey is XIZNCAIJNGXJTJ-XSXFKWRGSA-N. The full InChI is InChI=1S/C27H36FN.C9H21N/c1-7-10-12-25(24-15-14-23(28)18-20(24)5)22-13-16-27(21(6)17-22)29-26(11-8-2)19(4)9-3;1-4-6-7-9-10(3)8-5-2/h12-19H,7-11H2,1-6H3;4-9H2,1-3H3/b25-12-,29-26+;.
What are the key properties of N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine?
N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine has a molecular weight of 536.86 g/mol, XLogP of 11.11, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(Z)-1-(4-fluoro-2-methylphenyl)pent-1-enyl]-2-methylphenyl]-3-methylheptan-4-imine;N-methyl-N-propylpentan-1-amine is sourced from PubChem (CID 144923978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).