4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine

C₁₂H₁₉FN₂O₂ — CID 104758804

About 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine

4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine (PubChem CID 104758804) has the molecular formula C₁₂H₁₉FN₂O₂ and a molecular weight of 242.29 g/mol. Its IUPAC name is 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine
• PubChem CID: 104758804
• Molecular Formula: C₁₂H₁₉FN₂O₂
• Molecular Weight: 242.29 g/mol
• Exact Mass: 242.14
• IUPAC Name: 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine
• SMILES: COc1cc(NCC(C)(C)OC)c(N)cc1F
• InChI: InChI=1S/C12H19FN2O2/c1-12(2,17-4)7-15-10-6-11(16-3)8(13)5-9(10)14/h5-6,15H,7,14H2,1-4H3
• InChIKey: UZMXZIJAFXJXAC-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 56.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	242.29
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine?

The IUPAC name of 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine (CID 104758804) is 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine.

What is the SMILES notation for 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine?

The canonical SMILES for 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine is COc1cc(NCC(C)(C)OC)c(N)cc1F.

What is the InChIKey of 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine?

The InChIKey is UZMXZIJAFXJXAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O2/c1-12(2,17-4)7-15-10-6-11(16-3)8(13)5-9(10)14/h5-6,15H,7,14H2,1-4H3.

What are the key properties of 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine?

4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine has a molecular weight of 242.29 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-5-methoxy-1-N-(2-methoxy-2-methylpropyl)benzene-1,2-diamine is sourced from PubChem (CID 104758804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 104758804 — identifiers, structure, computed properties (public domain)

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