N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C22H40BNO3Si — CID 10787457

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

N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 10787457) has the molecular formula C22H40BNO3Si and a molecular weight of 405.46 g/mol. Its IUPAC name is N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

• Compound Name: N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• PubChem CID: 10787457
• Molecular Formula: C22H40BNO3Si
• Molecular Weight: 405.46 g/mol
• Exact Mass: 405.29
• IUPAC Name: N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
• SMILES: CC(C)(C)N(O[Si](C)(C)C(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1
• InChI: InChI=1S/C22H40BNO3Si/c1-19(2,3)24(27-28(11,12)20(4,5)6)18-15-13-17(14-16-18)23-25-21(7,8)22(9,10)26-23/h13-16H,1-12H3
• InChIKey: ZBKMUFRIJQHQKO-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 30.93 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	405.46
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 10787457) is N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

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

The canonical SMILES for N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CC(C)(C)N(O[Si](C)(C)C(C)(C)C)c1ccc(B2OC(C)(C)C(C)(C)O2)cc1.

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

The InChIKey is ZBKMUFRIJQHQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H40BNO3Si/c1-19(2,3)24(27-28(11,12)20(4,5)6)18-15-13-17(14-16-18)23-25-21(7,8)22(9,10)26-23/h13-16H,1-12H3.

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

N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 405.46 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[tert-butyl(dimethyl)silyl]oxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 10787457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).