About 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane
3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane (PubChem CID 161371183) has the molecular formula C36H62N2O4
and a molecular weight of 586.90 g/mol. Its IUPAC name is 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane.
Molecular Properties
| Compound Name | 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane |
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| PubChem CID | 161371183 |
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| Molecular Formula | C36H62N2O4 |
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| Molecular Weight | 586.90 g/mol |
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| Exact Mass | 586.47 |
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| IUPAC Name | 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane |
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| SMILES | CC(C)OCC1CO1.Cc1cccc(N(CC(C)COC(C)(C)C)CC(C)COC(C)(C)C)c1.Cc1cccc(N)c1 |
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| InChI | InChI=1S/C23H41NO2.C7H9N.C6H12O2/c1-18-11-10-12-21(13-18)24(14-19(2)16-25-22(4,5)6)15-20(3)17-26-23(7,8)9;1-6-3-2-4-7(8)5-6;1-5(2)7-3-6-4-8-6/h10-13,19-20H,14-17H2,1-9H3;2-5H,8H2,1H3;5-6H,3-4H2,1-2H3 |
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| InChIKey | VQMCDUDOOGJRHW-UHFFFAOYSA-N |
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| XLogP | 8.09 |
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| TPSA | 69.48 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 586.90 |
| LogP ≤ 5 | 8.09 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane?
The IUPAC name of 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane (CID 161371183) is 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane.
What is the SMILES notation for 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane?
The canonical SMILES for 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane is CC(C)OCC1CO1.Cc1cccc(N(CC(C)COC(C)(C)C)CC(C)COC(C)(C)C)c1.Cc1cccc(N)c1.
What is the InChIKey of 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane?
The InChIKey is VQMCDUDOOGJRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41NO2.C7H9N.C6H12O2/c1-18-11-10-12-21(13-18)24(14-19(2)16-25-22(4,5)6)15-20(3)17-26-23(7,8)9;1-6-3-2-4-7(8)5-6;1-5(2)7-3-6-4-8-6/h10-13,19-20H,14-17H2,1-9H3;2-5H,8H2,1H3;5-6H,3-4H2,1-2H3.
What are the key properties of 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane?
3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane has a molecular weight of 586.90 g/mol, XLogP of 8.09, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylaniline;3-methyl-N,N-bis[2-methyl-3-[(2-methylpropan-2-yl)oxy]propyl]aniline;2-(propan-2-yloxymethyl)oxirane is sourced from PubChem (CID 161371183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).