About N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline
N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline (PubChem CID 159284388) has the molecular formula C42H52N8O4
and a molecular weight of 732.93 g/mol. Its IUPAC name is N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline.
Molecular Properties
| Compound Name | N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline |
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| PubChem CID | 159284388 |
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| Molecular Formula | C42H52N8O4 |
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| Molecular Weight | 732.93 g/mol |
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| Exact Mass | 732.41 |
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| IUPAC Name | N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline |
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| SMILES | CC(C)CCC(C)Nc1ccc(N=O)cc1.CC(C)Nc1ccc(N=O)cc1.CN(C)c1ccc(N=O)cc1.O=Nc1ccc(Nc2ccccc2)cc1 |
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| InChI | InChI=1S/C13H20N2O.C12H10N2O.C9H12N2O.C8H10N2O/c1-10(2)4-5-11(3)14-12-6-8-13(15-16)9-7-12;15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;1-7(2)10-8-3-5-9(11-12)6-4-8;1-10(2)8-5-3-7(9-11)4-6-8/h6-11,14H,4-5H2,1-3H3;1-9,13H;3-7,10H,1-2H3;3-6H,1-2H3 |
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| InChIKey | KZIALNHMNSEGPP-UHFFFAOYSA-N |
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| XLogP | 13.20 |
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| TPSA | 157.05 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 54 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 732.93 |
| LogP ≤ 5 | 13.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline?
The IUPAC name of N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline (CID 159284388) is N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline.
What is the SMILES notation for N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline?
The canonical SMILES for N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline is CC(C)CCC(C)Nc1ccc(N=O)cc1.CC(C)Nc1ccc(N=O)cc1.CN(C)c1ccc(N=O)cc1.O=Nc1ccc(Nc2ccccc2)cc1.
What is the InChIKey of N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline?
The InChIKey is KZIALNHMNSEGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O.C12H10N2O.C9H12N2O.C8H10N2O/c1-10(2)4-5-11(3)14-12-6-8-13(15-16)9-7-12;15-14-12-8-6-11(7-9-12)13-10-4-2-1-3-5-10;1-7(2)10-8-3-5-9(11-12)6-4-8;1-10(2)8-5-3-7(9-11)4-6-8/h6-11,14H,4-5H2,1-3H3;1-9,13H;3-7,10H,1-2H3;3-6H,1-2H3.
What are the key properties of N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline?
N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline has a molecular weight of 732.93 g/mol, XLogP of 13.20, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-nitrosoaniline;N-(5-methylhexan-2-yl)-4-nitrosoaniline;4-nitroso-N-phenylaniline;4-nitroso-N-propan-2-ylaniline is sourced from PubChem (CID 159284388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).