About (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine
(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine (PubChem CID 143995489) has the molecular formula C28H38N2
and a molecular weight of 402.63 g/mol. Its IUPAC name is (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine.
Molecular Properties
| Compound Name | (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine |
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| PubChem CID | 143995489 |
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| Molecular Formula | C28H38N2 |
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| Molecular Weight | 402.63 g/mol |
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| Exact Mass | 402.30 |
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| IUPAC Name | (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine |
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| SMILES | C/N=C(\C)c1ccccc1.C=C(C)/C=C(/CCc1ccc(C)c(CC)c1)NC(=C)C |
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| InChI | InChI=1S/C19H27N.C9H11N/c1-7-18-13-17(9-8-16(18)6)10-11-19(12-14(2)3)20-15(4)5;1-8(10-2)9-6-4-3-5-7-9/h8-9,12-13,20H,2,4,7,10-11H2,1,3,5-6H3;3-7H,1-2H3/b19-12-;10-8+ |
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| InChIKey | BEDTVKNRCHHDNV-NFPXRARWSA-N |
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| XLogP | 7.20 |
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| TPSA | 24.39 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 30 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 402.63 |
| LogP ≤ 5 | 7.20 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine?
The IUPAC name of (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine (CID 143995489) is (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine.
What is the SMILES notation for (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine?
The canonical SMILES for (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine is C/N=C(\C)c1ccccc1.C=C(C)/C=C(/CCc1ccc(C)c(CC)c1)NC(=C)C.
What is the InChIKey of (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine?
The InChIKey is BEDTVKNRCHHDNV-NFPXRARWSA-N. The full InChI is InChI=1S/C19H27N.C9H11N/c1-7-18-13-17(9-8-16(18)6)10-11-19(12-14(2)3)20-15(4)5;1-8(10-2)9-6-4-3-5-7-9/h8-9,12-13,20H,2,4,7,10-11H2,1,3,5-6H3;3-7H,1-2H3/b19-12-;10-8+.
What are the key properties of (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine?
(3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine has a molecular weight of 402.63 g/mol, XLogP of 7.20, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-1-(3-ethyl-4-methylphenyl)-5-methyl-N-prop-1-en-2-ylhexa-3,5-dien-3-amine;N-methyl-1-phenylethanimine is sourced from PubChem (CID 143995489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).