[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid

C13H17BN2O2 — CID 54970782

IUPAC[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid
SMILESCC(C)c1nccn1Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H17BN2O2/c1-10(2)13-15-6-7-16(13)9-11-4-3-5-12(8-11)14(17)18/h3-8,10,17-18H,9H2,1-2H3
InChIKeyCONKGOUPGJNEIL-UHFFFAOYSA-N
MW244.10 g/mol
LogP0.73
Rot. Bonds4

About [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid

[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid (PubChem CID 54970782) has the molecular formula C13H17BN2O2 and a molecular weight of 244.10 g/mol. Its IUPAC name is [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid
PubChem CID54970782
Molecular FormulaC13H17BN2O2
Molecular Weight244.10 g/mol
Exact Mass244.14
IUPAC Name[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid
SMILESCC(C)c1nccn1Cc1cccc(B(O)O)c1
InChIInChI=1S/C13H17BN2O2/c1-10(2)13-15-6-7-16(13)9-11-4-3-5-12(8-11)14(17)18/h3-8,10,17-18H,9H2,1-2H3
InChIKeyCONKGOUPGJNEIL-UHFFFAOYSA-N
XLogP0.73
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.10
LogP ≤ 50.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 120703872
(2R)-2-amino-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide;dihydrochloride
CID 119855817
N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]naphthalene-1-carboxamide
CID 55858949
(2S)-2-amino-4-methyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pentanamide
CID 119855852
2,3-dimethyl-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]quinoxaline-6-carboxamide
CID 55857928
2-(1-hydroxycyclopentyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 111430663
3-(4-fluorophenyl)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]propanamide
CID 55858307
(3R)-3-hydroxy-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]pyrrolidine-1-carboxamide
CID 111431403
2,4-dichloro-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]benzamide
CID 55859713
2-(2-methoxyethylamino)-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide;dihydrochloride
CID 119855845
2-cyclopentyloxy-N-[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]acetamide
CID 47059184
3-[(2-propan-2-ylimidazol-1-yl)methyl]pyridin-2-amine
CID 62464912

Frequently Asked Questions

What is the IUPAC name of [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid?
The IUPAC name of [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid (CID 54970782) is [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid?
The canonical SMILES for [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid is CC(C)c1nccn1Cc1cccc(B(O)O)c1.
What is the InChIKey of [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid?
The InChIKey is CONKGOUPGJNEIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BN2O2/c1-10(2)13-15-6-7-16(13)9-11-4-3-5-12(8-11)14(17)18/h3-8,10,17-18H,9H2,1-2H3.
What are the key properties of [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid?
[3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid has a molecular weight of 244.10 g/mol, XLogP of 0.73, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2-propan-2-ylimidazol-1-yl)methyl]phenyl]boronic acid is sourced from PubChem (CID 54970782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).