4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

C14H22BNO2 — CID 131616252

IUPAC4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCc1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H22BNO2/c1-6-10-7-8-12(16)11(9-10)15-17-13(2,3)14(4,5)18-15/h7-9H,6,16H2,1-5H3
InChIKeyJKOMPYGMNWSNMU-UHFFFAOYSA-N
MW247.15 g/mol
LogP2.13
Rot. Bonds2

About 4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline

4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 131616252) has the molecular formula C14H22BNO2 and a molecular weight of 247.15 g/mol. Its IUPAC name is 4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID131616252
Molecular FormulaC14H22BNO2
Molecular Weight247.15 g/mol
Exact Mass247.17
IUPAC Name4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCCc1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1
InChIInChI=1S/C14H22BNO2/c1-6-10-7-8-12(16)11(9-10)15-17-13(2,3)14(4,5)18-15/h7-9H,6,16H2,1-5H3
InChIKeyJKOMPYGMNWSNMU-UHFFFAOYSA-N
XLogP2.13
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 52.13
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-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 131616252) is 4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CCc1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1.
What is the InChIKey of 4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is JKOMPYGMNWSNMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO2/c1-6-10-7-8-12(16)11(9-10)15-17-13(2,3)14(4,5)18-15/h7-9H,6,16H2,1-5H3.
What are the key properties of 4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 247.15 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 131616252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).