N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine

C23H22BrClN2O4 — CID 66533109

About N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine

N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine (PubChem CID 66533109) has the molecular formula C23H22BrClN2O4 and a molecular weight of 505.80 g/mol. Its IUPAC name is N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine.

Molecular Properties

• Compound Name: N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
• PubChem CID: 66533109
• Molecular Formula: C23H22BrClN2O4
• Molecular Weight: 505.80 g/mol
• Exact Mass: 504.05
• IUPAC Name: N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine
• SMILES: CCOc1cc(CNCc2ccccc2Cl)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H22BrClN2O4/c1-2-30-22-11-18(14-26-13-17-5-3-4-6-21(17)25)20(24)12-23(22)31-15-16-7-9-19(10-8-16)27(28)29/h3-12,26H,2,13-15H2,1H3
• InChIKey: CTJHWJCVEMZOSN-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 73.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.80
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine?

The IUPAC name of N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine (CID 66533109) is N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine.

What is the SMILES notation for N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine?

The canonical SMILES for N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine is CCOc1cc(CNCc2ccccc2Cl)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine?

The InChIKey is CTJHWJCVEMZOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22BrClN2O4/c1-2-30-22-11-18(14-26-13-17-5-3-4-6-21(17)25)20(24)12-23(22)31-15-16-7-9-19(10-8-16)27(28)29/h3-12,26H,2,13-15H2,1H3.

What are the key properties of N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine?

N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine has a molecular weight of 505.80 g/mol, XLogP of 6.28, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(2-chlorophenyl)methanamine is sourced from PubChem (CID 66533109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).