N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

C23H24BrClFN3O4 — CID 17291607

About N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17291607) has the molecular formula C23H24BrClFN3O4 and a molecular weight of 540.82 g/mol. Its IUPAC name is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• PubChem CID: 17291607
• Molecular Formula: C23H24BrClFN3O4
• Molecular Weight: 540.82 g/mol
• Exact Mass: 539.06
• IUPAC Name: N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• SMILES: COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(F)cc1.Cl
• InChI: InChI=1S/C23H23BrFN3O4.ClH/c1-31-22-13-17(12-21(24)23(22)32-15-16-2-4-18(25)5-3-16)14-26-10-11-27-19-6-8-20(9-7-19)28(29)30;/h2-9,12-13,26-27H,10-11,14-15H2,1H3;1H
• InChIKey: WCJNUVQQXXDBPJ-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 85.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.82
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The IUPAC name of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17291607) is N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

What is the SMILES notation for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The canonical SMILES for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is COc1cc(CNCCNc2ccc([N+](=O)[O-])cc2)cc(Br)c1OCc1ccc(F)cc1.Cl.

What is the InChIKey of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The InChIKey is WCJNUVQQXXDBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrFN3O4.ClH/c1-31-22-13-17(12-21(24)23(22)32-15-16-2-4-18(25)5-3-16)14-26-10-11-27-19-6-8-20(9-7-19)28(29)30;/h2-9,12-13,26-27H,10-11,14-15H2,1H3;1H.

What are the key properties of N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 540.82 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[3-bromo-4-[(4-fluorophenyl)methoxy]-5-methoxyphenyl]methyl]-N'-(4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17291607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).