About 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline
3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline (PubChem CID 139899831) has the molecular formula C40H50N2O2
and a molecular weight of 590.85 g/mol. Its IUPAC name is 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline.
Molecular Properties
| Compound Name | 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline |
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| PubChem CID | 139899831 |
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| Molecular Formula | C40H50N2O2 |
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| Molecular Weight | 590.85 g/mol |
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| Exact Mass | 590.39 |
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| IUPAC Name | 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline |
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| SMILES | Cc1c(N)cccc1Oc1ccc(C2(c3ccc(Oc4cccc(N)c4C)c(C(C)(C)C)c3)CCCCC2)cc1C(C)(C)C |
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| InChI | InChI=1S/C40H50N2O2/c1-26-32(41)14-12-16-34(26)43-36-20-18-28(24-30(36)38(3,4)5)40(22-10-9-11-23-40)29-19-21-37(31(25-29)39(6,7)8)44-35-17-13-15-33(42)27(35)2/h12-21,24-25H,9-11,22-23,41-42H2,1-8H3 |
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| InChIKey | BMQFNAOSOKHKDB-UHFFFAOYSA-N |
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| XLogP | 10.90 |
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| TPSA | 70.50 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 6 |
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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 | 590.85 |
| LogP ≤ 5 | 10.90 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline?
The IUPAC name of 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline (CID 139899831) is 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline.
What is the SMILES notation for 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline?
The canonical SMILES for 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline is Cc1c(N)cccc1Oc1ccc(C2(c3ccc(Oc4cccc(N)c4C)c(C(C)(C)C)c3)CCCCC2)cc1C(C)(C)C.
What is the InChIKey of 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline?
The InChIKey is BMQFNAOSOKHKDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H50N2O2/c1-26-32(41)14-12-16-34(26)43-36-20-18-28(24-30(36)38(3,4)5)40(22-10-9-11-23-40)29-19-21-37(31(25-29)39(6,7)8)44-35-17-13-15-33(42)27(35)2/h12-21,24-25H,9-11,22-23,41-42H2,1-8H3.
What are the key properties of 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline?
3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline has a molecular weight of 590.85 g/mol, XLogP of 10.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-[4-(3-amino-2-methylphenoxy)-3-tert-butylphenyl]cyclohexyl]-2-tert-butylphenoxy]-2-methylaniline is sourced from PubChem (CID 139899831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).