N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C31H42BNO3Si — CID 171455039

About N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 171455039) has the molecular formula C31H42BNO3Si and a molecular weight of 515.58 g/mol. Its IUPAC name is N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 171455039
• Molecular Formula: C31H42BNO3Si
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.30
• IUPAC Name: N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C31H42BNO3Si/c1-29(2,3)37(27-15-11-9-12-16-27,28-17-13-10-14-18-28)34-24-23-33(8)26-21-19-25(20-22-26)32-35-30(4,5)31(6,7)36-32/h9-22H,23-24H2,1-8H3
• InChIKey: KFXVTOVFNDDFDA-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The IUPAC name of N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 171455039) is N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

What is the SMILES notation for N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The canonical SMILES for N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CN(CCO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

What is the InChIKey of N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

The InChIKey is KFXVTOVFNDDFDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42BNO3Si/c1-29(2,3)37(27-15-11-9-12-16-27,28-17-13-10-14-18-28)34-24-23-33(8)26-21-19-25(20-22-26)32-35-30(4,5)31(6,7)36-32/h9-22H,23-24H2,1-8H3.

What are the key properties of N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?

N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 515.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-N-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 171455039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).