3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine

C24H23BrClN3O — CID 66528632

About 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66528632) has the molecular formula C24H23BrClN3O and a molecular weight of 484.83 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
• PubChem CID: 66528632
• Molecular Formula: C24H23BrClN3O
• Molecular Weight: 484.83 g/mol
• Exact Mass: 483.07
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine
• SMILES: Clc1ccccc1COc1ccc(Br)cc1CNCCCc1nc2ccccc2[nH]1
• InChI: InChI=1S/C24H23BrClN3O/c25-19-11-12-23(30-16-17-6-1-2-7-20(17)26)18(14-19)15-27-13-5-10-24-28-21-8-3-4-9-22(21)29-24/h1-4,6-9,11-12,14,27H,5,10,13,15-16H2,(H,28,29)
• InChIKey: LIINYEVJPPXOQO-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 49.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.83
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine (CID 66528632) is 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine is Clc1ccccc1COc1ccc(Br)cc1CNCCCc1nc2ccccc2[nH]1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine?

The InChIKey is LIINYEVJPPXOQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23BrClN3O/c25-19-11-12-23(30-16-17-6-1-2-7-20(17)26)18(14-19)15-27-13-5-10-24-28-21-8-3-4-9-22(21)29-24/h1-4,6-9,11-12,14,27H,5,10,13,15-16H2,(H,28,29).

What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine?

3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 484.83 g/mol, XLogP of 6.28, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66528632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).