About N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol
N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol (PubChem CID 164962485) has the molecular formula C46H49Br3N2O6
and a molecular weight of 965.62 g/mol. Its IUPAC name is N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol.
Molecular Properties
| Compound Name | N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol |
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| PubChem CID | 164962485 |
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| Molecular Formula | C46H49Br3N2O6 |
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| Molecular Weight | 965.62 g/mol |
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| Exact Mass | 962.11 |
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| IUPAC Name | N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol |
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| SMILES | BrCCCBr.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc(OCCCBr)cc2)cc1 |
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| InChI | InChI=1S/C23H24BrNO3.C20H19NO3.C3H6Br2/c1-26-21-10-4-18(5-11-21)25(19-6-12-22(27-2)13-7-19)20-8-14-23(15-9-20)28-17-3-16-24;1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;4-2-1-3-5/h4-15H,3,16-17H2,1-2H3;3-14,22H,1-2H3;1-3H2 |
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| InChIKey | CALVMVNWRYSGSN-UHFFFAOYSA-N |
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| XLogP | 13.38 |
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| TPSA | 72.86 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 16 |
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| Heavy Atoms | 57 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 965.62 |
| LogP ≤ 5 | 13.38 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Analyze N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
The IUPAC name of N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol (CID 164962485) is N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol.
What is the SMILES notation for N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
The canonical SMILES for N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol is BrCCCBr.COc1ccc(N(c2ccc(O)cc2)c2ccc(OC)cc2)cc1.COc1ccc(N(c2ccc(OC)cc2)c2ccc(OCCCBr)cc2)cc1.
What is the InChIKey of N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
The InChIKey is CALVMVNWRYSGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrNO3.C20H19NO3.C3H6Br2/c1-26-21-10-4-18(5-11-21)25(19-6-12-22(27-2)13-7-19)20-8-14-23(15-9-20)28-17-3-16-24;1-23-19-11-5-16(6-12-19)21(15-3-9-18(22)10-4-15)17-7-13-20(24-2)14-8-17;4-2-1-3-5/h4-15H,3,16-17H2,1-2H3;3-14,22H,1-2H3;1-3H2.
What are the key properties of N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol?
N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol has a molecular weight of 965.62 g/mol, XLogP of 13.38, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-bromopropoxy)phenyl]-4-methoxy-N-(4-methoxyphenyl)aniline;1,3-dibromopropane;4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenol is sourced from PubChem (CID 164962485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).