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

C23H20BrCl2N3O2 — CID 66538511

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

N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine (PubChem CID 66538511) has the molecular formula C23H20BrCl2N3O2 and a molecular weight of 521.24 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine.

Molecular Properties

• Compound Name: N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
• PubChem CID: 66538511
• Molecular Formula: C23H20BrCl2N3O2
• Molecular Weight: 521.24 g/mol
• Exact Mass: 519.01
• IUPAC Name: N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine
• SMILES: COc1ccc(Br)c(CNCc2nc3ccccc3[nH]2)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C23H20BrCl2N3O2/c1-30-21-9-8-17(24)16(23(21)31-13-14-6-7-15(25)10-18(14)26)11-27-12-22-28-19-4-2-3-5-20(19)29-22/h2-10,27H,11-13H2,1H3,(H,28,29)
• InChIKey: JRUYXQBGXJBGLI-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 59.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.24
LogP ≤ 5	6.51
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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine?

The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine (CID 66538511) is N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine.

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

The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine is COc1ccc(Br)c(CNCc2nc3ccccc3[nH]2)c1OCc1ccc(Cl)cc1Cl.

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

The InChIKey is JRUYXQBGXJBGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20BrCl2N3O2/c1-30-21-9-8-17(24)16(23(21)31-13-14-6-7-15(25)10-18(14)26)11-27-12-22-28-19-4-2-3-5-20(19)29-22/h2-10,27H,11-13H2,1H3,(H,28,29).

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

N-(1H-benzimidazol-2-ylmethyl)-1-[6-bromo-2-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine has a molecular weight of 521.24 g/mol, XLogP of 6.51, 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-[(2,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methanamine is sourced from PubChem (CID 66538511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).