About N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline
N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline (PubChem CID 71277282) has the molecular formula C43H42N2O
and a molecular weight of 602.82 g/mol. Its IUPAC name is N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline.
Molecular Properties
| Compound Name | N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline |
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| PubChem CID | 71277282 |
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| Molecular Formula | C43H42N2O |
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| Molecular Weight | 602.82 g/mol |
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| Exact Mass | 602.33 |
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| IUPAC Name | N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline |
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| SMILES | COc1cc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)c(C)c3)c(C)c2)ccc1N(c1ccc(C)cc1)c1ccc(C)cc1 |
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| InChI | InChI=1S/C43H42N2O/c1-29-8-17-37(18-9-29)44(38-19-10-30(2)11-20-38)42-25-16-36(28-43(42)46-7)35-15-24-41(34(6)26-35)45(39-21-12-31(3)13-22-39)40-23-14-32(4)33(5)27-40/h8-28H,1-7H3 |
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| InChIKey | FKHWLSLGQIMUFU-UHFFFAOYSA-N |
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| XLogP | 12.15 |
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| TPSA | 15.71 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 602.82 |
| LogP ≤ 5 | 12.15 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 3 |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline?
The IUPAC name of N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline (CID 71277282) is N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline.
What is the SMILES notation for N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline?
The canonical SMILES for N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline is COc1cc(-c2ccc(N(c3ccc(C)cc3)c3ccc(C)c(C)c3)c(C)c2)ccc1N(c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline?
The InChIKey is FKHWLSLGQIMUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H42N2O/c1-29-8-17-37(18-9-29)44(38-19-10-30(2)11-20-38)42-25-16-36(28-43(42)46-7)35-15-24-41(34(6)26-35)45(39-21-12-31(3)13-22-39)40-23-14-32(4)33(5)27-40/h8-28H,1-7H3.
What are the key properties of N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline?
N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline has a molecular weight of 602.82 g/mol, XLogP of 12.15, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-methoxy-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-methylphenyl]-3,4-dimethyl-N-(4-methylphenyl)aniline is sourced from PubChem (CID 71277282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).