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

C18H22BrCl2N3O4 — CID 17292470

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

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (PubChem CID 17292470) has the molecular formula C18H22BrCl2N3O4 and a molecular weight of 495.20 g/mol. Its IUPAC name is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

Molecular Properties

• Compound Name: N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• PubChem CID: 17292470
• Molecular Formula: C18H22BrCl2N3O4
• Molecular Weight: 495.20 g/mol
• Exact Mass: 493.02
• IUPAC Name: N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride
• SMILES: CCOc1c(Br)cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC.Cl
• InChI: InChI=1S/C18H21BrClN3O4.ClH/c1-3-27-18-14(19)8-12(9-17(18)26-2)11-21-6-7-22-16-5-4-13(23(24)25)10-15(16)20;/h4-5,8-10,21-22H,3,6-7,11H2,1-2H3;1H
• InChIKey: XMYCDSWHTBUXAX-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 85.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.20
LogP ≤ 5	5.04
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-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride?

The IUPAC name of N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride (CID 17292470) is N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride.

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

The canonical SMILES for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is CCOc1c(Br)cc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)cc1OC.Cl.

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

The InChIKey is XMYCDSWHTBUXAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrClN3O4.ClH/c1-3-27-18-14(19)8-12(9-17(18)26-2)11-21-6-7-22-16-5-4-13(23(24)25)10-15(16)20;/h4-5,8-10,21-22H,3,6-7,11H2,1-2H3;1H.

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

N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride has a molecular weight of 495.20 g/mol, XLogP of 5.04, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-bromo-4-ethoxy-5-methoxyphenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine;hydrochloride is sourced from PubChem (CID 17292470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).