N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C28H33BN2O2 — CID 132609991

About N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 132609991) has the molecular formula C28H33BN2O2 and a molecular weight of 440.40 g/mol. Its IUPAC name is N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 132609991
• Molecular Formula: C28H33BN2O2
• Molecular Weight: 440.40 g/mol
• Exact Mass: 440.26
• IUPAC Name: N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CCC/N=C/c1ccc(N(c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1
• InChI: InChI=1S/C28H33BN2O2/c1-6-20-30-21-22-12-16-25(17-13-22)31(24-10-8-7-9-11-24)26-18-14-23(15-19-26)29-32-27(2,3)28(4,5)33-29/h7-19,21H,6,20H2,1-5H3/b30-21+
• InChIKey: YBWGBJAKPAICQF-MWAVMZGNSA-N
• XLogP: 6.28
• TPSA: 34.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	440.40
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 132609991) is N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCC/N=C/c1ccc(N(c2ccccc2)c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)cc1.

What is the InChIKey of N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is YBWGBJAKPAICQF-MWAVMZGNSA-N. The full InChI is InChI=1S/C28H33BN2O2/c1-6-20-30-21-22-12-16-25(17-13-22)31(24-10-8-7-9-11-24)26-18-14-23(15-19-26)29-32-27(2,3)28(4,5)33-29/h7-19,21H,6,20H2,1-5H3/b30-21+.

What are the key properties of N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 440.40 g/mol, XLogP of 6.28, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-phenyl-N-[4-(propyliminomethyl)phenyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 132609991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).