3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine

C25H25BrClN3O2 — CID 66538715

About 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine

3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine (PubChem CID 66538715) has the molecular formula C25H25BrClN3O2 and a molecular weight of 514.85 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
• PubChem CID: 66538715
• Molecular Formula: C25H25BrClN3O2
• Molecular Weight: 514.85 g/mol
• Exact Mass: 513.08
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine
• SMILES: COc1cc(CNCCCc2nc3ccccc3[nH]2)c(Br)cc1OCc1cccc(Cl)c1
• InChI: InChI=1S/C25H25BrClN3O2/c1-31-23-13-18(20(26)14-24(23)32-16-17-6-4-7-19(27)12-17)15-28-11-5-10-25-29-21-8-2-3-9-22(21)30-25/h2-4,6-9,12-14,28H,5,10-11,15-16H2,1H3,(H,29,30)
• InChIKey: VVPHDAXSIAVELE-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.85
LogP ≤ 5	6.29
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-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine (CID 66538715) is 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine.

What is the SMILES notation for 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine is COc1cc(CNCCCc2nc3ccccc3[nH]2)c(Br)cc1OCc1cccc(Cl)c1.

What is the InChIKey of 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?

The InChIKey is VVPHDAXSIAVELE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN3O2/c1-31-23-13-18(20(26)14-24(23)32-16-17-6-4-7-19(27)12-17)15-28-11-5-10-25-29-21-8-2-3-9-22(21)30-25/h2-4,6-9,12-14,28H,5,10-11,15-16H2,1H3,(H,29,30).

What are the key properties of 3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine?

3-(1H-benzimidazol-2-yl)-N-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine has a molecular weight of 514.85 g/mol, XLogP of 6.29, 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-[[2-bromo-4-[(3-chlorophenyl)methoxy]-5-methoxyphenyl]methyl]propan-1-amine is sourced from PubChem (CID 66538715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).