[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid

C10H14BNO2 — CID 81222717

IUPAC[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid
SMILESCN(C)c1ccc(/C=C/B(O)O)cc1
InChIInChI=1S/C10H14BNO2/c1-12(2)10-5-3-9(4-6-10)7-8-11(13)14/h3-8,13-14H,1-2H3/b8-7+
InChIKeyKNVGJRULKQLSLK-BQYQJAHWSA-N
MW191.04 g/mol
LogP0.78
Rot. Bonds3

About [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid

[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid (PubChem CID 81222717) has the molecular formula C10H14BNO2 and a molecular weight of 191.04 g/mol. Its IUPAC name is [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid.

Molecular Properties

Compound Name[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid
PubChem CID81222717
Molecular FormulaC10H14BNO2
Molecular Weight191.04 g/mol
Exact Mass191.11
IUPAC Name[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid
SMILESCN(C)c1ccc(/C=C/B(O)O)cc1
InChIInChI=1S/C10H14BNO2/c1-12(2)10-5-3-9(4-6-10)7-8-11(13)14/h3-8,13-14H,1-2H3/b8-7+
InChIKeyKNVGJRULKQLSLK-BQYQJAHWSA-N
XLogP0.78
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.04
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-[(Z)-2-[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 92530704
[4-[(1E,3E)-4-[4-(dimethylamino)phenyl]buta-1,3-dienyl]phenyl]boronic acid
CID 10017260
4-[(1E,4E)-5-[4-(dimethylamino)phenyl]penta-1,4-dienyl]-N,N-dimethylaniline
CID 58612965
4-N-[4-[(E)-2-[4-[(E)-2-[4-[4-(dimethylamino)-N-[4-(dimethylamino)phenyl]anilino]phenyl]ethenyl]phenyl]ethenyl]phenyl]-4-N-[4-(dimethylamino)phenyl]-1-N,1-N-dimethylbenzene-1,4-diamine
CID 166784252
N,N-dimethyl-4-[(E)-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]aniline
CID 132506209
3-[4-(dimethylamino)phenyl]prop-2-en-1-ol
CID 53395716
4-[(E)-2-(4-iodophenyl)ethenyl]-N,N-dimethylaniline
CID 10936986
3-[4-(dimethylamino)phenyl]prop-2-enethioamide
CID 71356638
4-[(E)-2-[4-[bis[4-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]phenyl]methyl]phenyl]ethenyl]-N,N-dimethylaniline
CID 99649280
N,N-dimethyl-4-[(1E,3E,5E)-6-phenylhexa-1,3,5-trienyl]aniline
CID 6015156
N,N-dimethyl-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]aniline
CID 10875699
CID 173417054
CID 173417054

Frequently Asked Questions

What is the IUPAC name of [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid?
The IUPAC name of [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid (CID 81222717) is [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid.
What is the SMILES notation for [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid?
The canonical SMILES for [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid is CN(C)c1ccc(/C=C/B(O)O)cc1.
What is the InChIKey of [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid?
The InChIKey is KNVGJRULKQLSLK-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H14BNO2/c1-12(2)10-5-3-9(4-6-10)7-8-11(13)14/h3-8,13-14H,1-2H3/b8-7+.
What are the key properties of [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid?
[(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid has a molecular weight of 191.04 g/mol, XLogP of 0.78, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-[4-(dimethylamino)phenyl]ethenyl]boronic acid is sourced from PubChem (CID 81222717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).