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

C20H24BNO2 — CID 102044613

IUPACN-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
SMILESCC1(C)OB(/C=C/N(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H24BNO2/c1-19(2)20(3,4)24-21(23-19)15-16-22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16H,1-4H3/b16-15+
InChIKeyZBLSLQBYRUQPBY-FOCLMDBBSA-N
MW321.23 g/mol
LogP4.97
Rot. Bonds4

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

N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline (PubChem CID 102044613) has the molecular formula C20H24BNO2 and a molecular weight of 321.23 g/mol. Its IUPAC name is N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline.

Molecular Properties

Compound NameN-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
PubChem CID102044613
Molecular FormulaC20H24BNO2
Molecular Weight321.23 g/mol
Exact Mass321.19
IUPAC NameN-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline
SMILESCC1(C)OB(/C=C/N(c2ccccc2)c2ccccc2)OC1(C)C
InChIInChI=1S/C20H24BNO2/c1-19(2)20(3,4)24-21(23-19)15-16-22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16H,1-4H3/b16-15+
InChIKeyZBLSLQBYRUQPBY-FOCLMDBBSA-N
XLogP4.97
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 100969380
N-[(E)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)but-3-en-2-yl]aniline
CID 135053485
(Z)-N-benzyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 102294588
N-benzyl-N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 68749187
4,4,5,5-tetramethyl-2-[(E)-2-(2-methylphenyl)ethenyl]-1,3,2-dioxaborolane
CID 23088099
N-[(E)-[(E)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-enylidene]amino]aniline
CID 135076461
4,4,5,5-tetramethyl-2-[(1E,3E,5E)-5-methyl-6-phenylhexa-1,3,5-trienyl]-1,3,2-dioxaborolane
CID 177432813
4,4,5,5-tetramethyl-2-[(1E,3E)-6-phenylhexa-1,3-dienyl]-1,3,2-dioxaborolane
CID 12023376
(E)-N-benzyl-N-prop-2-ynyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-2-en-1-amine
CID 102079733
trimethyl-[(1E,3E,5E)-1-phenyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)hexa-1,3,5-trien-2-yl]silane
CID 150068871
4,4,5,5-tetramethyl-2-[(Z)-2-methyl-3-phenylprop-1-enyl]-1,3,2-dioxaborolane
CID 102483613
2-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]quinoline
CID 74789409

Frequently Asked Questions

What is the IUPAC name of N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
The IUPAC name of N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline (CID 102044613) is N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline.
What is the SMILES notation for N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
The canonical SMILES for N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline is CC1(C)OB(/C=C/N(c2ccccc2)c2ccccc2)OC1(C)C.
What is the InChIKey of N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
The InChIKey is ZBLSLQBYRUQPBY-FOCLMDBBSA-N. The full InChI is InChI=1S/C20H24BNO2/c1-19(2)20(3,4)24-21(23-19)15-16-22(17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-16H,1-4H3/b16-15+.
What are the key properties of N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline?
N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline has a molecular weight of 321.23 g/mol, XLogP of 4.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenyl-N-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]aniline is sourced from PubChem (CID 102044613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).