About 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline (PubChem CID 70273734) has the molecular formula C48H66N2
and a molecular weight of 671.07 g/mol. Its IUPAC name is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline.
Molecular Properties
| Compound Name | 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline |
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| PubChem CID | 70273734 |
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| Molecular Formula | C48H66N2 |
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| Molecular Weight | 671.07 g/mol |
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| Exact Mass | 670.52 |
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| IUPAC Name | 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline |
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| SMILES | CCCCC(c1ccc(C(CCC(CC)C2CCCCC2)c2ccc(C(CCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C |
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| InChI | InChI=1S/C48H66N2/c1-6-9-16-47(44-30-27-42(49)32-34(44)4)40-22-18-38(19-23-40)46(29-26-36(8-3)37-14-12-11-13-15-37)39-20-24-41(25-21-39)48(17-10-7-2)45-31-28-43(50)33-35(45)5/h18-25,27-28,30-33,36-37,46-48H,6-17,26,29,49-50H2,1-5H3 |
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| InChIKey | PSCJPFOYQJPEEH-UHFFFAOYSA-N |
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| XLogP | 13.63 |
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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 | 17 |
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| Heavy Atoms | 50 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 671.07 |
| LogP ≤ 5 | 13.63 |
| 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)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline?
The IUPAC name of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline (CID 70273734) is 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline.
What is the SMILES notation for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline?
The canonical SMILES for 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline is CCCCC(c1ccc(C(CCC(CC)C2CCCCC2)c2ccc(C(CCCC)c3ccc(N)cc3C)cc2)cc1)c1ccc(N)cc1C.
What is the InChIKey of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline?
The InChIKey is PSCJPFOYQJPEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N2/c1-6-9-16-47(44-30-27-42(49)32-34(44)4)40-22-18-38(19-23-40)46(29-26-36(8-3)37-14-12-11-13-15-37)39-20-24-41(25-21-39)48(17-10-7-2)45-31-28-43(50)33-35(45)5/h18-25,27-28,30-33,36-37,46-48H,6-17,26,29,49-50H2,1-5H3.
What are the key properties of 4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline?
4-[1-[4-[1-[4-[1-(4-amino-2-methylphenyl)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline has a molecular weight of 671.07 g/mol, XLogP of 13.63, 17 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)pentyl]phenyl]-4-cyclohexylhexyl]phenyl]pentyl]-3-methylaniline is sourced from PubChem (CID 70273734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).