4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine

C₁₃H₂₁FN₂O — CID 63592733

About 4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine

4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine (PubChem CID 63592733) has the molecular formula C₁₃H₂₁FN₂O and a molecular weight of 240.32 g/mol. Its IUPAC name is 4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine.

Molecular Properties

• Compound Name: 4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
• PubChem CID: 63592733
• Molecular Formula: C₁₃H₂₁FN₂O
• Molecular Weight: 240.32 g/mol
• Exact Mass: 240.16
• IUPAC Name: 4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine
• SMILES: CC(C)CNc1cc(OC(C)C)c(F)cc1N
• InChI: InChI=1S/C13H21FN2O/c1-8(2)7-16-12-6-13(17-9(3)4)10(14)5-11(12)15/h5-6,8-9,16H,7,15H2,1-4H3
• InChIKey: QICBCDXVEQMNPG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 47.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 17
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	240.32
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine (CID 63592733) is 4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine.

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

The canonical SMILES for 4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine is CC(C)CNc1cc(OC(C)C)c(F)cc1N.

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

The InChIKey is QICBCDXVEQMNPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-8(2)7-16-12-6-13(17-9(3)4)10(14)5-11(12)15/h5-6,8-9,16H,7,15H2,1-4H3.

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

4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine has a molecular weight of 240.32 g/mol, XLogP of 3.26, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-1-N-(2-methylpropyl)-5-propan-2-yloxybenzene-1,2-diamine is sourced from PubChem (CID 63592733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 63592733 — identifiers, structure, computed properties (public domain)

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