4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline

C₁₅H₁₅BrN₂O₂ — CID 43746616

About 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline

4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline (PubChem CID 43746616) has the molecular formula C₁₅H₁₅BrN₂O₂ and a molecular weight of 335.20 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline.

Molecular Properties

• Compound Name: 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
• PubChem CID: 43746616
• Molecular Formula: C₁₅H₁₅BrN₂O₂
• Molecular Weight: 335.20 g/mol
• Exact Mass: 334.03
• IUPAC Name: 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
• SMILES: Cc1ccc(C(C)Nc2ccc(Br)cc2[N+](=O)[O-])cc1
• InChI: InChI=1S/C15H15BrN2O2/c1-10-3-5-12(6-4-10)11(2)17-14-8-7-13(16)9-15(14)18(19)20/h3-9,11,17H,1-2H3
• InChIKey: KIOIRKRDUCYIKQ-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 55.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 20
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	335.20
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline?

The IUPAC name of 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline (CID 43746616) is 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline.

What is the SMILES notation for 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline?

The canonical SMILES for 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline is Cc1ccc(C(C)Nc2ccc(Br)cc2[N+](=O)[O-])cc1.

What is the InChIKey of 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline?

The InChIKey is KIOIRKRDUCYIKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN2O2/c1-10-3-5-12(6-4-10)11(2)17-14-8-7-13(16)9-15(14)18(19)20/h3-9,11,17H,1-2H3.

What are the key properties of 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline?

4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline has a molecular weight of 335.20 g/mol, XLogP of 4.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline is sourced from PubChem (CID 43746616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 43746616 — identifiers, structure, computed properties (public domain)

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