N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

C20H19BrClN3O3 — CID 17056447

About N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine

N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (PubChem CID 17056447) has the molecular formula C20H19BrClN3O3 and a molecular weight of 464.75 g/mol. Its IUPAC name is N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
• PubChem CID: 17056447
• Molecular Formula: C20H19BrClN3O3
• Molecular Weight: 464.75 g/mol
• Exact Mass: 463.03
• IUPAC Name: N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
• SMILES: Cc1cc(Br)ccc1-c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)o1
• InChI: InChI=1S/C20H19BrClN3O3/c1-13-10-14(21)2-5-17(13)20-7-4-16(28-20)12-23-8-9-24-19-6-3-15(25(26)27)11-18(19)22/h2-7,10-11,23-24H,8-9,12H2,1H3
• InChIKey: ZVKFNNQMGCVFAQ-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 80.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.75
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?

The IUPAC name of N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine (CID 17056447) is N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine.

What is the SMILES notation for N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?

The canonical SMILES for N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is Cc1cc(Br)ccc1-c1ccc(CNCCNc2ccc([N+](=O)[O-])cc2Cl)o1.

What is the InChIKey of N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?

The InChIKey is ZVKFNNQMGCVFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrClN3O3/c1-13-10-14(21)2-5-17(13)20-7-4-16(28-20)12-23-8-9-24-19-6-3-15(25(26)27)11-18(19)22/h2-7,10-11,23-24H,8-9,12H2,1H3.

What are the key properties of N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine?

N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine has a molecular weight of 464.75 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(4-bromo-2-methylphenyl)furan-2-yl]methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine is sourced from PubChem (CID 17056447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).