1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole

C33H33BrN4 — CID 162136464

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
• PubChem CID: 162136464
• Molecular Formula: C33H33BrN4
• Molecular Weight: 565.56 g/mol
• Exact Mass: 564.19
• IUPAC Name: 1-(bromomethyl)-4-(2-methylphenyl)benzene;4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole
• SMILES: CCCc1nc2c(C)cc(-c3nc4ccccc4n3C)cc2[nH]1.Cc1ccccc1-c1ccc(CBr)cc1
• 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
• InChIKey: ZJIWDTBHKKECCK-UHFFFAOYSA-N
• XLogP: 8.93
• TPSA: 46.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
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'}

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).