About 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline (PubChem CID 70274182) has the molecular formula C43H56N2
and a molecular weight of 600.94 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline.
Molecular Properties
| Compound Name | 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline |
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| PubChem CID | 70274182 |
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| Molecular Formula | C43H56N2 |
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| Molecular Weight | 600.94 g/mol |
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| Exact Mass | 600.44 |
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| IUPAC Name | 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline |
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| SMILES | CCCC(c1ccc(C(CC)(c2ccc(C(CCC)c3ccc(N)cc3C)cc2)C2CCCCC2)cc1)c1ccc(N)cc1C |
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| InChI | InChI=1S/C43H56N2/c1-6-12-41(39-26-24-37(44)28-30(39)4)32-16-20-35(21-17-32)43(8-3,34-14-10-9-11-15-34)36-22-18-33(19-23-36)42(13-7-2)40-27-25-38(45)29-31(40)5/h16-29,34,41-42H,6-15,44-45H2,1-5H3 |
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| InChIKey | URCKYSDQZLDAGZ-UHFFFAOYSA-N |
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| XLogP | 11.61 |
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| TPSA | 52.04 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 45 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 600.94 |
| LogP ≤ 5 | 11.61 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline?
The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline (CID 70274182) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline.
What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline?
The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline is CCCC(c1ccc(C(CC)(c2ccc(C(CCC)c3ccc(N)cc3C)cc2)C2CCCCC2)cc1)c1ccc(N)cc1C.
What is the InChIKey of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline?
The InChIKey is URCKYSDQZLDAGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H56N2/c1-6-12-41(39-26-24-37(44)28-30(39)4)32-16-20-35(21-17-32)43(8-3,34-14-10-9-11-15-34)36-22-18-33(19-23-36)42(13-7-2)40-27-25-38(45)29-31(40)5/h16-29,34,41-42H,6-15,44-45H2,1-5H3.
What are the key properties of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline?
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline has a molecular weight of 600.94 g/mol, XLogP of 11.61, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)butyl]phenyl]-1-cyclohexylpropyl]phenyl]butyl]-3-methylaniline is sourced from PubChem (CID 70274182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).