[2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid

C12H17BN2O3 — CID 46739539

IUPAC[2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1ccc(CN(C)C)c(B(O)O)c1
InChIInChI=1S/C12H17BN2O3/c1-4-12(16)14-10-6-5-9(8-15(2)3)11(7-10)13(17)18/h4-7,17-18H,1,8H2,2-3H3,(H,14,16)
InChIKeyRNZSJWFUMIMTKK-UHFFFAOYSA-N
MW248.09 g/mol
LogP-0.45
Rot. Bonds5

About [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid

[2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 46739539) has the molecular formula C12H17BN2O3 and a molecular weight of 248.09 g/mol. Its IUPAC name is [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID46739539
Molecular FormulaC12H17BN2O3
Molecular Weight248.09 g/mol
Exact Mass248.13
IUPAC Name[2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1ccc(CN(C)C)c(B(O)O)c1
InChIInChI=1S/C12H17BN2O3/c1-4-12(16)14-10-6-5-9(8-15(2)3)11(7-10)13(17)18/h4-7,17-18H,1,8H2,2-3H3,(H,14,16)
InChIKeyRNZSJWFUMIMTKK-UHFFFAOYSA-N
XLogP-0.45
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.09
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid (CID 46739539) is [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1ccc(CN(C)C)c(B(O)O)c1.
What is the InChIKey of [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid?
The InChIKey is RNZSJWFUMIMTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BN2O3/c1-4-12(16)14-10-6-5-9(8-15(2)3)11(7-10)13(17)18/h4-7,17-18H,1,8H2,2-3H3,(H,14,16).
What are the key properties of [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid?
[2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 248.09 g/mol, XLogP of -0.45, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(dimethylamino)methyl]-5-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 46739539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).