About 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline
4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline (PubChem CID 22919880) has the molecular formula C50H72N2
and a molecular weight of 701.14 g/mol. Its IUPAC name is 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline.
Molecular Properties
| Compound Name | 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline |
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| PubChem CID | 22919880 |
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| Molecular Formula | C50H72N2 |
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| Molecular Weight | 701.14 g/mol |
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| Exact Mass | 700.57 |
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| IUPAC Name | 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline |
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| SMILES | Cc1cc(Cc2ccc(N)cc2)cc(C)c1CCCCCCCCCCCCCCCCCCCCc1c(C)cc(Cc2ccc(N)cc2)cc1C |
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| InChI | InChI=1S/C50H72N2/c1-39-33-45(37-43-25-29-47(51)30-26-43)34-40(2)49(39)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-50-41(3)35-46(36-42(50)4)38-44-27-31-48(52)32-28-44/h25-36H,5-24,37-38,51-52H2,1-4H3 |
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| InChIKey | UAECJGZMOCTKPU-UHFFFAOYSA-N |
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| XLogP | 14.07 |
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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 | 25 |
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| Heavy Atoms | 52 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 701.14 |
| LogP ≤ 5 | 14.07 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline?
The IUPAC name of 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline (CID 22919880) is 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline.
What is the SMILES notation for 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline?
The canonical SMILES for 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline is Cc1cc(Cc2ccc(N)cc2)cc(C)c1CCCCCCCCCCCCCCCCCCCCc1c(C)cc(Cc2ccc(N)cc2)cc1C.
What is the InChIKey of 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline?
The InChIKey is UAECJGZMOCTKPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H72N2/c1-39-33-45(37-43-25-29-47(51)30-26-43)34-40(2)49(39)23-21-19-17-15-13-11-9-7-5-6-8-10-12-14-16-18-20-22-24-50-41(3)35-46(36-42(50)4)38-44-27-31-48(52)32-28-44/h25-36H,5-24,37-38,51-52H2,1-4H3.
What are the key properties of 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline?
4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline has a molecular weight of 701.14 g/mol, XLogP of 14.07, 25 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[20-[4-[(4-aminophenyl)methyl]-2,6-dimethylphenyl]icosyl]-3,5-dimethylphenyl]methyl]aniline is sourced from PubChem (CID 22919880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).