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

C20H24BNO2 — CID 168897718

IUPAC4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline
SMILESCC1(C)OB(/C=C/c2ccc(-c3ccc(N)cc3)cc2)OC1(C)C
InChIInChI=1S/C20H24BNO2/c1-19(2)20(3,4)24-21(23-19)14-13-15-5-7-16(8-6-15)17-9-11-18(22)12-10-17/h5-14H,22H2,1-4H3/b14-13+
InChIKeyTUHSZLZMDLBGQF-BUHFOSPRSA-N
MW321.23 g/mol
LogP4.58
Rot. Bonds3

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

4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline (PubChem CID 168897718) has the molecular formula C20H24BNO2 and a molecular weight of 321.23 g/mol. Its IUPAC name is 4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline.

Molecular Properties

Compound Name4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline
PubChem CID168897718
Molecular FormulaC20H24BNO2
Molecular Weight321.23 g/mol
Exact Mass321.19
IUPAC Name4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline
SMILESCC1(C)OB(/C=C/c2ccc(-c3ccc(N)cc3)cc2)OC1(C)C
InChIInChI=1S/C20H24BNO2/c1-19(2)20(3,4)24-21(23-19)14-13-15-5-7-16(8-6-15)17-9-11-18(22)12-10-17/h5-14H,22H2,1-4H3/b14-13+
InChIKeyTUHSZLZMDLBGQF-BUHFOSPRSA-N
XLogP4.58
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 54.58
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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Related Compounds

2-[4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]ethanamine
CID 68761585
4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]ethenyl]aniline
CID 72575172
4-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]benzoic acid
CID 175079119
4-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]aniline
CID 176656505
4,4,5,5-tetramethyl-2-[4-[4-[(Z)-2-[4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]ethenyl]phenyl]phenyl]-1,3,2-dioxaborolane
CID 177481302
1-methyl-4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]piperazine
CID 58486288
2-[(Z)-2-(3,4-dimethoxyphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102523511
5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]-1H-pyridin-2-one
CID 74789121
2-chloro-5-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-3-amine
CID 74789218
2-[2-(4-hexan-2-ylphenyl)ethenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 123374301
N,N-dimethyl-5-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]pyridin-2-amine
CID 175136228
4,4,5,5-tetramethyl-2-[(1Z,3E)-4-phenylbuta-1,3-dienyl]-1,3,2-dioxaborolane
CID 100969380

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline?
The IUPAC name of 4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline (CID 168897718) is 4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline.
What is the SMILES notation for 4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline?
The canonical SMILES for 4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline is CC1(C)OB(/C=C/c2ccc(-c3ccc(N)cc3)cc2)OC1(C)C.
What is the InChIKey of 4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline?
The InChIKey is TUHSZLZMDLBGQF-BUHFOSPRSA-N. The full InChI is InChI=1S/C20H24BNO2/c1-19(2)20(3,4)24-21(23-19)14-13-15-5-7-16(8-6-15)17-9-11-18(22)12-10-17/h5-14H,22H2,1-4H3/b14-13+.
What are the key properties of 4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline?
4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline has a molecular weight of 321.23 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(E)-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)ethenyl]phenyl]aniline is sourced from PubChem (CID 168897718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).