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

C13H20BNO2 — CID 57362342

IUPACN-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCNc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)10-8-6-7-9-11(10)15-5/h6-9,15H,1-5H3
InChIKeyUQVZMURCPCTKTK-UHFFFAOYSA-N
MW233.12 g/mol
LogP2.03
Rot. Bonds2

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

N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (PubChem CID 57362342) has the molecular formula C13H20BNO2 and a molecular weight of 233.12 g/mol. Its IUPAC name is N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.

Molecular Properties

Compound NameN-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
PubChem CID57362342
Molecular FormulaC13H20BNO2
Molecular Weight233.12 g/mol
Exact Mass233.16
IUPAC NameN-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
SMILESCNc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)10-8-6-7-9-11(10)15-5/h6-9,15H,1-5H3
InChIKeyUQVZMURCPCTKTK-UHFFFAOYSA-N
XLogP2.03
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.12
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The IUPAC name of N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline (CID 57362342) is N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline.
What is the SMILES notation for N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The canonical SMILES for N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is CNc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
The InChIKey is UQVZMURCPCTKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2/c1-12(2)13(3,4)17-14(16-12)10-8-6-7-9-11(10)15-5/h6-9,15H,1-5H3.
What are the key properties of N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline?
N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline has a molecular weight of 233.12 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline is sourced from PubChem (CID 57362342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).