N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine

C₁₉H₃₀BNO₃ — CID 168875034

About N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine

N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine (PubChem CID 168875034) has the molecular formula C₁₉H₃₀BNO₃ and a molecular weight of 331.27 g/mol. Its IUPAC name is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine.

Molecular Properties

• Compound Name: N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine
• PubChem CID: 168875034
• Molecular Formula: C₁₉H₃₀BNO₃
• Molecular Weight: 331.27 g/mol
• Exact Mass: 331.23
• IUPAC Name: N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine
• SMILES: Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNC1(C)COC1
• InChI: InChI=1S/C19H30BNO3/c1-13-8-15(20-23-17(3,4)18(5,6)24-20)9-14(2)16(13)10-21-19(7)11-22-12-19/h8-9,21H,10-12H2,1-7H3
• InChIKey: RKQBONNSIBWJEM-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 39.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	331.27
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	1
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-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine?

The IUPAC name of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine (CID 168875034) is N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine.

What is the SMILES notation for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine?

The canonical SMILES for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine is Cc1cc(B2OC(C)(C)C(C)(C)O2)cc(C)c1CNC1(C)COC1.

What is the InChIKey of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine?

The InChIKey is RKQBONNSIBWJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO3/c1-13-8-15(20-23-17(3,4)18(5,6)24-20)9-14(2)16(13)10-21-19(7)11-22-12-19/h8-9,21H,10-12H2,1-7H3.

What are the key properties of N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine?

N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine has a molecular weight of 331.27 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-3-methyloxetan-3-amine is sourced from PubChem (CID 168875034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168875034 — identifiers, structure, computed properties (public domain)

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