[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid

C10H16BNO3 — CID 68785723

IUPAC[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid
SMILESCC(C)(C)Oc1ccc(B(O)O)cc1N
InChIInChI=1S/C10H16BNO3/c1-10(2,3)15-9-5-4-7(11(13)14)6-8(9)12/h4-6,13-14H,12H2,1-3H3
InChIKeyBLAUXJFNUDMHFB-UHFFFAOYSA-N
MW209.05 g/mol
LogP0.13
Rot. Bonds2

About [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid

[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid (PubChem CID 68785723) has the molecular formula C10H16BNO3 and a molecular weight of 209.05 g/mol. Its IUPAC name is [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid
PubChem CID68785723
Molecular FormulaC10H16BNO3
Molecular Weight209.05 g/mol
Exact Mass209.12
IUPAC Name[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid
SMILESCC(C)(C)Oc1ccc(B(O)O)cc1N
InChIInChI=1S/C10H16BNO3/c1-10(2,3)15-9-5-4-7(11(13)14)6-8(9)12/h4-6,13-14H,12H2,1-3H3
InChIKeyBLAUXJFNUDMHFB-UHFFFAOYSA-N
XLogP0.13
TPSA75.71 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.05
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid?
The IUPAC name of [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid (CID 68785723) is [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid.
What is the SMILES notation for [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid?
The canonical SMILES for [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid is CC(C)(C)Oc1ccc(B(O)O)cc1N.
What is the InChIKey of [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid?
The InChIKey is BLAUXJFNUDMHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16BNO3/c1-10(2,3)15-9-5-4-7(11(13)14)6-8(9)12/h4-6,13-14H,12H2,1-3H3.
What are the key properties of [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid?
[3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid has a molecular weight of 209.05 g/mol, XLogP of 0.13, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-[(2-methylpropan-2-yl)oxy]phenyl]boronic acid is sourced from PubChem (CID 68785723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).