About 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline
4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline (PubChem CID 166131871) has the molecular formula C32H34Br2N2
and a molecular weight of 606.45 g/mol. Its IUPAC name is 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline.
Molecular Properties
| Compound Name | 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline |
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| PubChem CID | 166131871 |
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| Molecular Formula | C32H34Br2N2 |
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| Molecular Weight | 606.45 g/mol |
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| Exact Mass | 604.11 |
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| IUPAC Name | 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline |
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| SMILES | C=CCN(CC=C)c1ccc(C(c2ccccc2C)c2ccc(N(CC=C)CC=C)cc2Br)c(Br)c1 |
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| InChI | InChI=1S/C32H34Br2N2/c1-6-18-35(19-7-2)25-14-16-28(30(33)22-25)32(27-13-11-10-12-24(27)5)29-17-15-26(23-31(29)34)36(20-8-3)21-9-4/h6-17,22-23,32H,1-4,18-21H2,5H3 |
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| InChIKey | GTUFZVBEYHZSRG-UHFFFAOYSA-N |
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| XLogP | 9.06 |
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| TPSA | 6.48 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 2 |
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| Rotatable Bonds | 13 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 606.45 |
| LogP ≤ 5 | 9.06 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 2 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline?
The IUPAC name of 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline (CID 166131871) is 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline.
What is the SMILES notation for 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline?
The canonical SMILES for 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline is C=CCN(CC=C)c1ccc(C(c2ccccc2C)c2ccc(N(CC=C)CC=C)cc2Br)c(Br)c1.
What is the InChIKey of 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline?
The InChIKey is GTUFZVBEYHZSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Br2N2/c1-6-18-35(19-7-2)25-14-16-28(30(33)22-25)32(27-13-11-10-12-24(27)5)29-17-15-26(23-31(29)34)36(20-8-3)21-9-4/h6-17,22-23,32H,1-4,18-21H2,5H3.
What are the key properties of 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline?
4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline has a molecular weight of 606.45 g/mol, XLogP of 9.06, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[bis(prop-2-enyl)amino]-2-bromophenyl]-(2-methylphenyl)methyl]-3-bromo-N,N-bis(prop-2-enyl)aniline is sourced from PubChem (CID 166131871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).