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

C13H21BClNO2 — CID 131742642

IUPAC4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
SMILESCc1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1.Cl
InChIInChI=1S/C13H20BNO2.ClH/c1-9-6-7-11(15)10(8-9)14-16-12(2,3)13(4,5)17-14;/h6-8H,15H2,1-5H3;1H
InChIKeyIWSAWASTOOVXLG-UHFFFAOYSA-N
MW269.58 g/mol
LogP2.30
Rot. Bonds1

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

4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride (PubChem CID 131742642) has the molecular formula C13H21BClNO2 and a molecular weight of 269.58 g/mol. Its IUPAC name is 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride.

Molecular Properties

Compound Name4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
PubChem CID131742642
Molecular FormulaC13H21BClNO2
Molecular Weight269.58 g/mol
Exact Mass269.14
IUPAC Name4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
SMILESCc1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1.Cl
InChIInChI=1S/C13H20BNO2.ClH/c1-9-6-7-11(15)10(8-9)14-16-12(2,3)13(4,5)17-14;/h6-8H,15H2,1-5H3;1H
InChIKeyIWSAWASTOOVXLG-UHFFFAOYSA-N
XLogP2.30
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.58
LogP ≤ 52.30
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-(2-bromo-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 102128663
2-[2-(difluoromethyl)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 155943487
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 53426670
2-amino-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 177251483
4-fluoro-5-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 99973113
3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-4-amine;hydrochloride
CID 166640266
4,4,5,5-tetramethyl-2-[2,4,5-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,2-dioxaborolane
CID 66897544
2-[2-(2-methoxyethoxy)-5-methylphenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 79662747
4,4,5,5-tetramethyl-2-(5-methyl-2-prop-2-enoxyphenyl)-1,3,2-dioxaborolane
CID 79661473
2,7-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 146014097
2-(2-ethoxy-4-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 138987094
ethane;4,4,5,5-tetramethyl-2-(4-methylphenyl)-1,3,2-dioxaborolane
CID 142330584

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The IUPAC name of 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride (CID 131742642) is 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride.
What is the SMILES notation for 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The canonical SMILES for 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride is Cc1ccc(N)c(B2OC(C)(C)C(C)(C)O2)c1.Cl.
What is the InChIKey of 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The InChIKey is IWSAWASTOOVXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2.ClH/c1-9-6-7-11(15)10(8-9)14-16-12(2,3)13(4,5)17-14;/h6-8H,15H2,1-5H3;1H.
What are the key properties of 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride has a molecular weight of 269.58 g/mol, XLogP of 2.30, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride is sourced from PubChem (CID 131742642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).