N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine

C24H24BrCl2NO3 — CID 66536962

About N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine

N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine (PubChem CID 66536962) has the molecular formula C24H24BrCl2NO3 and a molecular weight of 525.27 g/mol. Its IUPAC name is N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine.

Molecular Properties

• Compound Name: N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
• PubChem CID: 66536962
• Molecular Formula: C24H24BrCl2NO3
• Molecular Weight: 525.27 g/mol
• Exact Mass: 523.03
• IUPAC Name: N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine
• SMILES: COc1ccccc1CCNCc1c(Br)ccc(OC)c1OCc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C24H24BrCl2NO3/c1-29-22-6-4-3-5-17(22)11-12-28-14-18-19(25)8-10-23(30-2)24(18)31-15-16-7-9-20(26)21(27)13-16/h3-10,13,28H,11-12,14-15H2,1-2H3
• InChIKey: CXAXTKKQVAJVRZ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.27
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
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 N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine?

The IUPAC name of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine (CID 66536962) is N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine.

What is the SMILES notation for N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine?

The canonical SMILES for N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine is COc1ccccc1CCNCc1c(Br)ccc(OC)c1OCc1ccc(Cl)c(Cl)c1.

What is the InChIKey of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine?

The InChIKey is CXAXTKKQVAJVRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrCl2NO3/c1-29-22-6-4-3-5-17(22)11-12-28-14-18-19(25)8-10-23(30-2)24(18)31-15-16-7-9-20(26)21(27)13-16/h3-10,13,28H,11-12,14-15H2,1-2H3.

What are the key properties of N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine?

N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine has a molecular weight of 525.27 g/mol, XLogP of 6.68, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-bromo-2-[(3,4-dichlorophenyl)methoxy]-3-methoxyphenyl]methyl]-2-(2-methoxyphenyl)ethanamine is sourced from PubChem (CID 66536962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).