[5-(dimethylamino)-2-methylphenyl]boronic acid

C9H14BNO2 — CID 23005372

IUPAC[5-(dimethylamino)-2-methylphenyl]boronic acid
SMILESCc1ccc(N(C)C)cc1B(O)O
InChIInChI=1S/C9H14BNO2/c1-7-4-5-8(11(2)3)6-9(7)10(12)13/h4-6,12-13H,1-3H3
InChIKeyAJBBUAFACTUWSI-UHFFFAOYSA-N
MW179.03 g/mol
LogP-0.26
Rot. Bonds2

About [5-(dimethylamino)-2-methylphenyl]boronic acid

[5-(dimethylamino)-2-methylphenyl]boronic acid (PubChem CID 23005372) has the molecular formula C9H14BNO2 and a molecular weight of 179.03 g/mol. Its IUPAC name is [5-(dimethylamino)-2-methylphenyl]boronic acid.

Molecular Properties

Compound Name[5-(dimethylamino)-2-methylphenyl]boronic acid
PubChem CID23005372
Molecular FormulaC9H14BNO2
Molecular Weight179.03 g/mol
Exact Mass179.11
IUPAC Name[5-(dimethylamino)-2-methylphenyl]boronic acid
SMILESCc1ccc(N(C)C)cc1B(O)O
InChIInChI=1S/C9H14BNO2/c1-7-4-5-8(11(2)3)6-9(7)10(12)13/h4-6,12-13H,1-3H3
InChIKeyAJBBUAFACTUWSI-UHFFFAOYSA-N
XLogP-0.26
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.03
LogP ≤ 5-0.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 [5-(dimethylamino)-2-methylphenyl]boronic acid?
The IUPAC name of [5-(dimethylamino)-2-methylphenyl]boronic acid (CID 23005372) is [5-(dimethylamino)-2-methylphenyl]boronic acid.
What is the SMILES notation for [5-(dimethylamino)-2-methylphenyl]boronic acid?
The canonical SMILES for [5-(dimethylamino)-2-methylphenyl]boronic acid is Cc1ccc(N(C)C)cc1B(O)O.
What is the InChIKey of [5-(dimethylamino)-2-methylphenyl]boronic acid?
The InChIKey is AJBBUAFACTUWSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO2/c1-7-4-5-8(11(2)3)6-9(7)10(12)13/h4-6,12-13H,1-3H3.
What are the key properties of [5-(dimethylamino)-2-methylphenyl]boronic acid?
[5-(dimethylamino)-2-methylphenyl]boronic acid has a molecular weight of 179.03 g/mol, XLogP of -0.26, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(dimethylamino)-2-methylphenyl]boronic acid is sourced from PubChem (CID 23005372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).