[3-(N-naphthalen-2-ylanilino)phenyl]boronic acid

C₂₂H₁₈BNO₂ — CID 171727559

About [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid

[3-(N-naphthalen-2-ylanilino)phenyl]boronic acid (PubChem CID 171727559) has the molecular formula C₂₂H₁₈BNO₂ and a molecular weight of 339.20 g/mol. Its IUPAC name is [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid
• PubChem CID: 171727559
• Molecular Formula: C₂₂H₁₈BNO₂
• Molecular Weight: 339.20 g/mol
• Exact Mass: 339.14
• IUPAC Name: [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid
• SMILES: OB(O)c1cccc(N(c2ccccc2)c2ccc3ccccc3c2)c1
• InChI: InChI=1S/C22H18BNO2/c25-23(26)19-9-6-12-21(16-19)24(20-10-2-1-3-11-20)22-14-13-17-7-4-5-8-18(17)15-22/h1-16,25-26H
• InChIKey: OBLDBTZVYLSRTI-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 43.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	339.20
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid?

The IUPAC name of [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid (CID 171727559) is [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid.

What is the SMILES notation for [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid?

The canonical SMILES for [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid is OB(O)c1cccc(N(c2ccccc2)c2ccc3ccccc3c2)c1.

What is the InChIKey of [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid?

The InChIKey is OBLDBTZVYLSRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BNO2/c25-23(26)19-9-6-12-21(16-19)24(20-10-2-1-3-11-20)22-14-13-17-7-4-5-8-18(17)15-22/h1-16,25-26H.

What are the key properties of [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid?

[3-(N-naphthalen-2-ylanilino)phenyl]boronic acid has a molecular weight of 339.20 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(N-naphthalen-2-ylanilino)phenyl]boronic acid is sourced from PubChem (CID 171727559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 171727559 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.