[2-[(dimethylamino)methyl]phenyl]boronic acid

C9H14BNO2 — CID 2734345

IUPAC[2-[(dimethylamino)methyl]phenyl]boronic acid
SMILESCN(C)Cc1ccccc1B(O)O
InChIInChI=1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3
InChIKeyVUDCTLOJEPCNRS-UHFFFAOYSA-N
MW179.03 g/mol
LogP-0.57
Rot. Bonds3

About [2-[(dimethylamino)methyl]phenyl]boronic acid

[2-[(dimethylamino)methyl]phenyl]boronic acid (PubChem CID 2734345) has the molecular formula C9H14BNO2 and a molecular weight of 179.03 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]phenyl]boronic acid
PubChem CID2734345
Molecular FormulaC9H14BNO2
Molecular Weight179.03 g/mol
Exact Mass179.11
IUPAC Name[2-[(dimethylamino)methyl]phenyl]boronic acid
SMILESCN(C)Cc1ccccc1B(O)O
InChIInChI=1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3
InChIKeyVUDCTLOJEPCNRS-UHFFFAOYSA-N
XLogP-0.57
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.03
LogP ≤ 5-0.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 8755
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CID 23705
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CID 7681

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]phenyl]boronic acid?
The IUPAC name of [2-[(dimethylamino)methyl]phenyl]boronic acid (CID 2734345) is [2-[(dimethylamino)methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[(dimethylamino)methyl]phenyl]boronic acid?
The canonical SMILES for [2-[(dimethylamino)methyl]phenyl]boronic acid is CN(C)Cc1ccccc1B(O)O.
What is the InChIKey of [2-[(dimethylamino)methyl]phenyl]boronic acid?
The InChIKey is VUDCTLOJEPCNRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14BNO2/c1-11(2)7-8-5-3-4-6-9(8)10(12)13/h3-6,12-13H,7H2,1-2H3.
What are the key properties of [2-[(dimethylamino)methyl]phenyl]boronic acid?
[2-[(dimethylamino)methyl]phenyl]boronic acid has a molecular weight of 179.03 g/mol, XLogP of -0.57, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]phenyl]boronic acid is sourced from PubChem (CID 2734345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).