[2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid

C11H16BNO3 — CID 151842299

IUPAC[2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid
SMILESC=Cc1ccc(CN(C)C)c(OB(O)O)c1
InChIInChI=1S/C11H16BNO3/c1-4-9-5-6-10(8-13(2)3)11(7-9)16-12(14)15/h4-7,14-15H,1,8H2,2-3H3
InChIKeySGXSWBYRDZZHIV-UHFFFAOYSA-N
MW221.06 g/mol
LogP0.74
Rot. Bonds5

About [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid

[2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid (PubChem CID 151842299) has the molecular formula C11H16BNO3 and a molecular weight of 221.06 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid
PubChem CID151842299
Molecular FormulaC11H16BNO3
Molecular Weight221.06 g/mol
Exact Mass221.12
IUPAC Name[2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid
SMILESC=Cc1ccc(CN(C)C)c(OB(O)O)c1
InChIInChI=1S/C11H16BNO3/c1-4-9-5-6-10(8-13(2)3)11(7-9)16-12(14)15/h4-7,14-15H,1,8H2,2-3H3
InChIKeySGXSWBYRDZZHIV-UHFFFAOYSA-N
XLogP0.74
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.06
LogP ≤ 50.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid?
The IUPAC name of [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid (CID 151842299) is [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid.
What is the SMILES notation for [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid?
The canonical SMILES for [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid is C=Cc1ccc(CN(C)C)c(OB(O)O)c1.
What is the InChIKey of [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid?
The InChIKey is SGXSWBYRDZZHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BNO3/c1-4-9-5-6-10(8-13(2)3)11(7-9)16-12(14)15/h4-7,14-15H,1,8H2,2-3H3.
What are the key properties of [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid?
[2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid has a molecular weight of 221.06 g/mol, XLogP of 0.74, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-5-ethenylphenoxy]boronic acid is sourced from PubChem (CID 151842299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).