3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine

C25H24BrClFN3O2 — CID 66538549

About 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine (PubChem CID 66538549) has the molecular formula C25H24BrClFN3O2 and a molecular weight of 532.84 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
• PubChem CID: 66538549
• Molecular Formula: C25H24BrClFN3O2
• Molecular Weight: 532.84 g/mol
• Exact Mass: 531.07
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine
• SMILES: COc1ccc(Br)c(CNCCCc2nc3ccccc3[nH]2)c1OCc1ccc(F)cc1Cl
• InChI: InChI=1S/C25H24BrClFN3O2/c1-32-23-11-10-19(26)18(25(23)33-15-16-8-9-17(28)13-20(16)27)14-29-12-4-7-24-30-21-5-2-3-6-22(21)31-24/h2-3,5-6,8-11,13,29H,4,7,12,14-15H2,1H3,(H,30,31)
• InChIKey: WQKITTVVQPQLGF-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.84
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine (CID 66538549) is 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine is COc1ccc(Br)c(CNCCCc2nc3ccccc3[nH]2)c1OCc1ccc(F)cc1Cl.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?

The InChIKey is WQKITTVVQPQLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClFN3O2/c1-32-23-11-10-19(26)18(25(23)33-15-16-8-9-17(28)13-20(16)27)14-29-12-4-7-24-30-21-5-2-3-6-22(21)31-24/h2-3,5-6,8-11,13,29H,4,7,12,14-15H2,1H3,(H,30,31).

What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine?

3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 532.84 g/mol, XLogP of 6.43, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(1H-benzimidazol-2-yl)-N-[[6-bromo-2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 66538549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).