4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline

C14H20BNO2 — CID 58452920

IUPAC4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
SMILESCC1(C)OB(/C=C/c2ccc(N)cc2)OC1(C)C
InChIInChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)10-9-11-5-7-12(16)8-6-11/h5-10H,16H2,1-4H3/b10-9+
InChIKeyGNAVWBTYNUHSDS-MDZDMXLPSA-N
MW245.13 g/mol
LogP2.91
Rot. Bonds2

About 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline

4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline (PubChem CID 58452920) has the molecular formula C14H20BNO2 and a molecular weight of 245.13 g/mol. Its IUPAC name is 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline.

Molecular Properties

Compound Name4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
PubChem CID58452920
Molecular FormulaC14H20BNO2
Molecular Weight245.13 g/mol
Exact Mass245.16
IUPAC Name4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
SMILESCC1(C)OB(/C=C/c2ccc(N)cc2)OC1(C)C
InChIInChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)10-9-11-5-7-12(16)8-6-11/h5-10H,16H2,1-4H3/b10-9+
InChIKeyGNAVWBTYNUHSDS-MDZDMXLPSA-N
XLogP2.91
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.13
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
The IUPAC name of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline (CID 58452920) is 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline.
What is the SMILES notation for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
The canonical SMILES for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline is CC1(C)OB(/C=C/c2ccc(N)cc2)OC1(C)C.
What is the InChIKey of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
The InChIKey is GNAVWBTYNUHSDS-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H20BNO2/c1-13(2)14(3,4)18-15(17-13)10-9-11-5-7-12(16)8-6-11/h5-10H,16H2,1-4H3/b10-9+.
What are the key properties of 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline has a molecular weight of 245.13 g/mol, XLogP of 2.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline is sourced from PubChem (CID 58452920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).