2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline

C11H15BClNO2 — CID 143480311

IUPAC2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1OB(c2ccc(N)c(Cl)c2)OC1(C)C
InChIInChI=1S/C11H15BClNO2/c1-7-11(2,3)16-12(15-7)8-4-5-10(14)9(13)6-8/h4-7H,14H2,1-3H3
InChIKeyXGPUFZDJBOIDIY-UHFFFAOYSA-N
MW239.51 g/mol
LogP1.83
Rot. Bonds1

About 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline

2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 143480311) has the molecular formula C11H15BClNO2 and a molecular weight of 239.51 g/mol. Its IUPAC name is 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound Name2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID143480311
Molecular FormulaC11H15BClNO2
Molecular Weight239.51 g/mol
Exact Mass239.09
IUPAC Name2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCC1OB(c2ccc(N)c(Cl)c2)OC1(C)C
InChIInChI=1S/C11H15BClNO2/c1-7-11(2,3)16-12(15-7)8-4-5-10(14)9(13)6-8/h4-7H,14H2,1-3H3
InChIKeyXGPUFZDJBOIDIY-UHFFFAOYSA-N
XLogP1.83
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.51
LogP ≤ 51.83
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'}

Analyze 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 143480311) is 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline is CC1OB(c2ccc(N)c(Cl)c2)OC1(C)C.
What is the InChIKey of 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is XGPUFZDJBOIDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BClNO2/c1-7-11(2,3)16-12(15-7)8-4-5-10(14)9(13)6-8/h4-7H,14H2,1-3H3.
What are the key properties of 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline?
2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 239.51 g/mol, XLogP of 1.83, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(4,4,5-trimethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 143480311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).