4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline

C₁₆H₂₂N₄O₃ — CID 156810686

About 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline

4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline (PubChem CID 156810686) has the molecular formula C₁₆H₂₂N₄O₃ and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline.

Molecular Properties

• Compound Name: 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
• PubChem CID: 156810686
• Molecular Formula: C₁₆H₂₂N₄O₃
• Molecular Weight: 318.38 g/mol
• Exact Mass: 318.17
• IUPAC Name: 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline
• SMILES: CCN(C)c1ccc(N)c(OC)c1.Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C10H16N2O.C6H6N2O2/c1-4-12(2)8-5-6-9(11)10(7-8)13-3;7-5-1-3-6(4-2-5)8(9)10/h5-7H,4,11H2,1-3H3;1-4H,7H2
• InChIKey: DPCAYJVXYXFRPR-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 107.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	318.38
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline?

The IUPAC name of 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline (CID 156810686) is 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline.

What is the SMILES notation for 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline?

The canonical SMILES for 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline is CCN(C)c1ccc(N)c(OC)c1.Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline?

The InChIKey is DPCAYJVXYXFRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O.C6H6N2O2/c1-4-12(2)8-5-6-9(11)10(7-8)13-3;7-5-1-3-6(4-2-5)8(9)10/h5-7H,4,11H2,1-3H3;1-4H,7H2.

What are the key properties of 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline?

4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline has a molecular weight of 318.38 g/mol, XLogP of 2.91, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-ethyl-2-methoxy-4-N-methylbenzene-1,4-diamine;4-nitroaniline is sourced from PubChem (CID 156810686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 156810686 — identifiers, structure, computed properties (public domain)

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