1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine

C17H37BBrNO2Si2 — CID 20700923

About 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine

1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine (PubChem CID 20700923) has the molecular formula C17H37BBrNO2Si2 and a molecular weight of 434.38 g/mol. Its IUPAC name is 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine.

Molecular Properties

• Compound Name: 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine
• PubChem CID: 20700923
• Molecular Formula: C17H37BBrNO2Si2
• Molecular Weight: 434.38 g/mol
• Exact Mass: 433.16
• IUPAC Name: 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine
• SMILES: CC1CC(C)C2(C)OB(C(CBr)N([Si](C)(C)C)[Si](C)(C)C)OC2C1
• InChI: InChI=1S/C17H37BBrNO2Si2/c1-13-10-14(2)17(3)15(11-13)21-18(22-17)16(12-19)20(23(4,5)6)24(7,8)9/h13-16H,10-12H2,1-9H3
• InChIKey: KFAXYHOVFSHYLZ-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 21.70 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	434.38
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine?

The IUPAC name of 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine (CID 20700923) is 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine.

What is the SMILES notation for 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine?

The canonical SMILES for 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine is CC1CC(C)C2(C)OB(C(CBr)N([Si](C)(C)C)[Si](C)(C)C)OC2C1.

What is the InChIKey of 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine?

The InChIKey is KFAXYHOVFSHYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H37BBrNO2Si2/c1-13-10-14(2)17(3)15(11-13)21-18(22-17)16(12-19)20(23(4,5)6)24(7,8)9/h13-16H,10-12H2,1-9H3.

What are the key properties of 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine?

1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine has a molecular weight of 434.38 g/mol, XLogP of 4.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5,7,7a-trimethyl-4,5,6,7-tetrahydro-3aH-benzo[d][1,3,2]dioxaborol-2-yl)-2-bromo-N,N-bis(trimethylsilyl)ethanamine is sourced from PubChem (CID 20700923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).