About 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole
1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole (PubChem CID 162136464) has the molecular formula C33H33BrN4
and a molecular weight of 565.56 g/mol. Its IUPAC name is 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole.
Molecular Properties
| Compound Name | 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole |
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| PubChem CID | 162136464 |
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| Molecular Formula | C33H33BrN4 |
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| Molecular Weight | 565.56 g/mol |
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| Exact Mass | 564.19 |
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| IUPAC Name | 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole |
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| SMILES | CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.Cc1ccccc1-c1ccc(CBr)cc1 |
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| InChI | InChI=1S/C19H20N4.C14H13Br/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h5-6,8-11H,4,7H2,1-3H3,(H,20,22);2-9H,10H2,1H3 |
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| InChIKey | ZJIWDTBHKKECCK-UHFFFAOYSA-N |
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| XLogP | 8.93 |
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| TPSA | 46.50 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 3 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 565.56 |
| LogP ≤ 5 | 8.93 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 3 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'alkyl_halide', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole?
The IUPAC name of 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole (CID 162136464) is 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole.
What is the SMILES notation for 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole?
The canonical SMILES for 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole is CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.Cc1ccccc1-c1ccc(CBr)cc1.
What is the InChIKey of 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole?
The InChIKey is ZJIWDTBHKKECCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4.C14H13Br/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3;1-11-4-2-3-5-14(11)13-8-6-12(10-15)7-9-13/h5-6,8-11H,4,7H2,1-3H3,(H,20,22);2-9H,10H2,1H3.
What are the key properties of 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole?
1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole has a molecular weight of 565.56 g/mol, XLogP of 8.93, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole is sourced from PubChem (CID 162136464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).