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

C13H21BClNO2 — CID 75486656

IUPACN-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
SMILESCNc1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cl
InChIInChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5;/h6-9,15H,1-5H3;1H
InChIKeyTXWKDXZBDMPVFV-UHFFFAOYSA-N
MW269.58 g/mol
LogP2.45
Rot. Bonds2

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

N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride (PubChem CID 75486656) has the molecular formula C13H21BClNO2 and a molecular weight of 269.58 g/mol. Its IUPAC name is N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride.

Molecular Properties

Compound NameN-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
PubChem CID75486656
Molecular FormulaC13H21BClNO2
Molecular Weight269.58 g/mol
Exact Mass269.14
IUPAC NameN-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride
SMILESCNc1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cl
InChIInChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5;/h6-9,15H,1-5H3;1H
InChIKeyTXWKDXZBDMPVFV-UHFFFAOYSA-N
XLogP2.45
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.58
LogP ≤ 52.45
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-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The IUPAC name of N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride (CID 75486656) is N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride.
What is the SMILES notation for N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The canonical SMILES for N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride is CNc1cccc(B2OC(C)(C)C(C)(C)O2)c1.Cl.
What is the InChIKey of N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
The InChIKey is TXWKDXZBDMPVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BNO2.ClH/c1-12(2)13(3,4)17-14(16-12)10-7-6-8-11(9-10)15-5;/h6-9,15H,1-5H3;1H.
What are the key properties of N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride?
N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride has a molecular weight of 269.58 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline;hydrochloride is sourced from PubChem (CID 75486656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).