[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid

C13H17BN2O3 — CID 63216862

IUPAC[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCCn1ccnc1C
InChIInChI=1S/C13H17BN2O3/c1-10-9-12(14(17)18)3-4-13(10)19-8-7-16-6-5-15-11(16)2/h3-6,9,17-18H,7-8H2,1-2H3
InChIKeyCJAHLJPDUBWPDH-UHFFFAOYSA-N
MW260.10 g/mol
LogP0.26
Rot. Bonds5

About [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid

[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid (PubChem CID 63216862) has the molecular formula C13H17BN2O3 and a molecular weight of 260.10 g/mol. Its IUPAC name is [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid
PubChem CID63216862
Molecular FormulaC13H17BN2O3
Molecular Weight260.10 g/mol
Exact Mass260.13
IUPAC Name[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCCn1ccnc1C
InChIInChI=1S/C13H17BN2O3/c1-10-9-12(14(17)18)3-4-13(10)19-8-7-16-6-5-15-11(16)2/h3-6,9,17-18H,7-8H2,1-2H3
InChIKeyCJAHLJPDUBWPDH-UHFFFAOYSA-N
XLogP0.26
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.10
LogP ≤ 50.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid
CID 63216731
5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]benzaldehyde
CID 63324827
[3-bromo-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]methanol
CID 63051116
3-chloro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961449
3-fluoro-4-[2-(2-methylimidazol-1-yl)ethoxy]aniline
CID 54961547
[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 82870264
1-[2-(4-chloro-2-methylphenoxy)ethyl]-4-[2-(2-methylimidazol-1-yl)ethyl]piperazine;formic acid
CID 172896968
[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid
CID 63216685
2-[4-methoxy-3-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493364
1-[5-chloro-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 61493141
N-methyl-1-[5-methyl-2-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]ethanamine
CID 61493032
1-[2-(1-bromonaphthalen-2-yl)oxyethyl]-2-methylimidazole
CID 61493455

Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid?
The IUPAC name of [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid (CID 63216862) is [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid is Cc1cc(B(O)O)ccc1OCCn1ccnc1C.
What is the InChIKey of [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid?
The InChIKey is CJAHLJPDUBWPDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O3/c1-10-9-12(14(17)18)3-4-13(10)19-8-7-16-6-5-15-11(16)2/h3-6,9,17-18H,7-8H2,1-2H3.
What are the key properties of [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid?
[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid has a molecular weight of 260.10 g/mol, XLogP of 0.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid is sourced from PubChem (CID 63216862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).