[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid

C₁₃H₂₂BNO₃ — CID 81061421

About [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid

[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid (PubChem CID 81061421) has the molecular formula C₁₃H₂₂BNO₃ and a molecular weight of 251.14 g/mol. Its IUPAC name is [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

• Compound Name: [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid
• PubChem CID: 81061421
• Molecular Formula: C₁₃H₂₂BNO₃
• Molecular Weight: 251.14 g/mol
• Exact Mass: 251.17
• IUPAC Name: [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid
• SMILES: CC(C)OCCN(C)Cc1cccc(B(O)O)c1
• InChI: InChI=1S/C13H22BNO3/c1-11(2)18-8-7-15(3)10-12-5-4-6-13(9-12)14(16)17/h4-6,9,11,16-17H,7-8,10H2,1-3H3
• InChIKey: ZYYJINWHJRXUDX-UHFFFAOYSA-N
• XLogP: 0.22
• TPSA: 52.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 18
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	251.14
LogP ≤ 5	0.22
H-Bond Donors ≤ 5	2
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 [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid?

The IUPAC name of [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid (CID 81061421) is [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid.

What is the SMILES notation for [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid?

The canonical SMILES for [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid is CC(C)OCCN(C)Cc1cccc(B(O)O)c1.

What is the InChIKey of [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid?

The InChIKey is ZYYJINWHJRXUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3/c1-11(2)18-8-7-15(3)10-12-5-4-6-13(9-12)14(16)17/h4-6,9,11,16-17H,7-8,10H2,1-3H3.

What are the key properties of [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid?

[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 251.14 g/mol, XLogP of 0.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 81061421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 81061421 — identifiers, structure, computed properties (public domain)

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