About 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine (PubChem CID 67532045) has the molecular formula C35H41BrN4
and a molecular weight of 597.65 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine.
Molecular Properties
| Compound Name | 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine |
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| PubChem CID | 67532045 |
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| Molecular Formula | C35H41BrN4 |
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| Molecular Weight | 597.65 g/mol |
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| Exact Mass | 596.25 |
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| IUPAC Name | 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine |
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| SMILES | CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1 |
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| InChI | InChI=1S/C19H22N2.C16H19BrN2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h2-3,6-12H,4-5,13-15H2,1H3;3-9,11,15H,10,12H2,1-2H3/b18-11+; |
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| InChIKey | ZVHIECLHECBGFV-NWBUNABESA-N |
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| XLogP | 7.85 |
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| TPSA | 32.26 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 597.65 |
| LogP ≤ 5 | 7.85 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
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Frequently Asked Questions
What is the IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine?
The IUPAC name of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine (CID 67532045) is 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine.
What is the SMILES notation for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine?
The canonical SMILES for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine is CN(C)CCC(c1ccc(Br)cc1)c1ccccn1.Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.
What is the InChIKey of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine?
The InChIKey is ZVHIECLHECBGFV-NWBUNABESA-N. The full InChI is InChI=1S/C19H22N2.C16H19BrN2/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h2-3,6-12H,4-5,13-15H2,1H3;3-9,11,15H,10,12H2,1-2H3/b18-11+;.
What are the key properties of 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine?
3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine has a molecular weight of 597.65 g/mol, XLogP of 7.85, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N,N-dimethyl-3-pyridin-2-ylpropan-1-amine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine is sourced from PubChem (CID 67532045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).