N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine

C23H21BrFN3O2 — CID 66538563

About N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine

N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine (PubChem CID 66538563) has the molecular formula C23H21BrFN3O2 and a molecular weight of 470.34 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
• PubChem CID: 66538563
• Molecular Formula: C23H21BrFN3O2
• Molecular Weight: 470.34 g/mol
• Exact Mass: 469.08
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine
• SMILES: COc1ccc(Br)c(CNCc2nc3ccccc3[nH]2)c1OCc1ccc(F)cc1
• InChI: InChI=1S/C23H21BrFN3O2/c1-29-21-11-10-18(24)17(23(21)30-14-15-6-8-16(25)9-7-15)12-26-13-22-27-19-4-2-3-5-20(19)28-22/h2-11,26H,12-14H2,1H3,(H,27,28)
• InChIKey: LFTPLIHHVGHQDG-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.34
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine (CID 66538563) is N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine.

What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine?

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine is COc1ccc(Br)c(CNCc2nc3ccccc3[nH]2)c1OCc1ccc(F)cc1.

What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine?

The InChIKey is LFTPLIHHVGHQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN3O2/c1-29-21-11-10-18(24)17(23(21)30-14-15-6-8-16(25)9-7-15)12-26-13-22-27-19-4-2-3-5-20(19)28-22/h2-11,26H,12-14H2,1H3,(H,27,28).

What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine?

N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine has a molecular weight of 470.34 g/mol, XLogP of 5.34, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methanamine is sourced from PubChem (CID 66538563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).