[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid

C13H17BN2O3 — CID 63216731

IUPAC[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCCCn1ccnc1
InChIInChI=1S/C13H17BN2O3/c1-11-9-12(14(17)18)3-4-13(11)19-8-2-6-16-7-5-15-10-16/h3-5,7,9-10,17-18H,2,6,8H2,1H3
InChIKeyRYQJCFNOGDLYMT-UHFFFAOYSA-N
MW260.10 g/mol
LogP0.34
Rot. Bonds6

About [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid

[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid (PubChem CID 63216731) has the molecular formula C13H17BN2O3 and a molecular weight of 260.10 g/mol. Its IUPAC name is [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid.

Molecular Properties

Compound Name[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid
PubChem CID63216731
Molecular FormulaC13H17BN2O3
Molecular Weight260.10 g/mol
Exact Mass260.13
IUPAC Name[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid
SMILESCc1cc(B(O)O)ccc1OCCCn1ccnc1
InChIInChI=1S/C13H17BN2O3/c1-11-9-12(14(17)18)3-4-13(11)19-8-2-6-16-7-5-15-10-16/h3-5,7,9-10,17-18H,2,6,8H2,1H3
InChIKeyRYQJCFNOGDLYMT-UHFFFAOYSA-N
XLogP0.34
TPSA67.51 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.10
LogP ≤ 50.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(4-iodo-2-methylphenoxy)propyl]imidazole
CID 2995325
4-(3-imidazol-1-ylpropoxy)-3-methylbenzenesulfonyl chloride
CID 82917400
[3-methyl-4-[2-(2-methylimidazol-1-yl)ethoxy]phenyl]boronic acid
CID 63216862
1-[6-(4-chloro-2-methylphenoxy)hexyl]imidazole;hydrochloride
CID 18921924
[3-methyl-4-[(1-methylpyrazol-3-yl)methoxy]phenyl]boronic acid
CID 82870264
2-(3-imidazol-1-ylpropoxy)-4-methylaniline
CID 54961228
[3-methyl-4-(3-methylsulfonylpropoxy)phenyl]boronic acid
CID 63216685
(4-hex-4-enoxy-3-methylphenyl)boronic acid
CID 176885311
4-(3-imidazol-1-ylpropoxy)-3-methoxybenzoic acid
CID 61494840
1-[4-(2,3,5-trimethylphenoxy)butyl]imidazole
CID 2843850
1-[4-(2,6-dimethylphenoxy)butyl]imidazole;oxalic acid
CID 2843619
3-ethoxy-4-(3-imidazol-1-ylpropoxy)benzoic acid
CID 61492893

Frequently Asked Questions

What is the IUPAC name of [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid?
The IUPAC name of [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid (CID 63216731) is [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid.
What is the SMILES notation for [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid?
The canonical SMILES for [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid is Cc1cc(B(O)O)ccc1OCCCn1ccnc1.
What is the InChIKey of [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid?
The InChIKey is RYQJCFNOGDLYMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O3/c1-11-9-12(14(17)18)3-4-13(11)19-8-2-6-16-7-5-15-10-16/h3-5,7,9-10,17-18H,2,6,8H2,1H3.
What are the key properties of [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid?
[4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid has a molecular weight of 260.10 g/mol, XLogP of 0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-imidazol-1-ylpropoxy)-3-methylphenyl]boronic acid is sourced from PubChem (CID 63216731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).