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

C24H23ClFN3O — CID 66529023

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

3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine (PubChem CID 66529023) has the molecular formula C24H23ClFN3O and a molecular weight of 423.92 g/mol. Its IUPAC name is 3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine.

Molecular Properties

• Compound Name: 3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
• PubChem CID: 66529023
• Molecular Formula: C24H23ClFN3O
• Molecular Weight: 423.92 g/mol
• Exact Mass: 423.15
• IUPAC Name: 3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine
• SMILES: Fc1ccc(COc2ccc(CNCCCc3nc4ccccc4[nH]3)cc2)c(Cl)c1
• InChI: InChI=1S/C24H23ClFN3O/c25-21-14-19(26)10-9-18(21)16-30-20-11-7-17(8-12-20)15-27-13-3-6-24-28-22-4-1-2-5-23(22)29-24/h1-2,4-5,7-12,14,27H,3,6,13,15-16H2,(H,28,29)
• InChIKey: DKZOGNKAGRIPGM-UHFFFAOYSA-N
• XLogP: 5.66
• 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	423.92
LogP ≤ 5	5.66
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-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine?

The IUPAC name of 3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine (CID 66529023) is 3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine.

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

The canonical SMILES for 3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine is Fc1ccc(COc2ccc(CNCCCc3nc4ccccc4[nH]3)cc2)c(Cl)c1.

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

The InChIKey is DKZOGNKAGRIPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClFN3O/c25-21-14-19(26)10-9-18(21)16-30-20-11-7-17(8-12-20)15-27-13-3-6-24-28-22-4-1-2-5-23(22)29-24/h1-2,4-5,7-12,14,27H,3,6,13,15-16H2,(H,28,29).

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

3-(1H-benzimidazol-2-yl)-N-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine has a molecular weight of 423.92 g/mol, XLogP of 5.66, 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-[[4-[(2-chloro-4-fluorophenyl)methoxy]phenyl]methyl]propan-1-amine is sourced from PubChem (CID 66529023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).