[2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid

C18H21BN2O3 — CID 175768201

IUPAC[2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(B(O)O)c1Cc1ccccc1N(C)C
InChIInChI=1S/C18H21BN2O3/c1-4-18(22)20-16-10-7-9-15(19(23)24)14(16)12-13-8-5-6-11-17(13)21(2)3/h4-11,23-24H,1,12H2,2-3H3,(H,20,22)
InChIKeyXLYQKUYBGQORFD-UHFFFAOYSA-N
MW324.19 g/mol
LogP1.15
Rot. Bonds6

About [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid

[2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid (PubChem CID 175768201) has the molecular formula C18H21BN2O3 and a molecular weight of 324.19 g/mol. Its IUPAC name is [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid
PubChem CID175768201
Molecular FormulaC18H21BN2O3
Molecular Weight324.19 g/mol
Exact Mass324.16
IUPAC Name[2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid
SMILESC=CC(=O)Nc1cccc(B(O)O)c1Cc1ccccc1N(C)C
InChIInChI=1S/C18H21BN2O3/c1-4-18(22)20-16-10-7-9-15(19(23)24)14(16)12-13-8-5-6-11-17(13)21(2)3/h4-11,23-24H,1,12H2,2-3H3,(H,20,22)
InChIKeyXLYQKUYBGQORFD-UHFFFAOYSA-N
XLogP1.15
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.19
LogP ≤ 51.15
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'}

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid?
The IUPAC name of [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid (CID 175768201) is [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid.
What is the SMILES notation for [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid?
The canonical SMILES for [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid is C=CC(=O)Nc1cccc(B(O)O)c1Cc1ccccc1N(C)C.
What is the InChIKey of [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid?
The InChIKey is XLYQKUYBGQORFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BN2O3/c1-4-18(22)20-16-10-7-9-15(19(23)24)14(16)12-13-8-5-6-11-17(13)21(2)3/h4-11,23-24H,1,12H2,2-3H3,(H,20,22).
What are the key properties of [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid?
[2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid has a molecular weight of 324.19 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(dimethylamino)phenyl]methyl]-3-(prop-2-enoylamino)phenyl]boronic acid is sourced from PubChem (CID 175768201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).