N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

C14H22BNO2 — CID 46739230

IUPACN-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCNCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-7-6-8-11(12)10-16-5/h6-9,16H,10H2,1-5H3
InChIKeyKWMMOAKRTGRWBD-UHFFFAOYSA-N
MW247.15 g/mol
LogP1.71
Rot. Bonds3

About N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine

N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (PubChem CID 46739230) has the molecular formula C14H22BNO2 and a molecular weight of 247.15 g/mol. Its IUPAC name is N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
PubChem CID46739230
Molecular FormulaC14H22BNO2
Molecular Weight247.15 g/mol
Exact Mass247.17
IUPAC NameN-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine
SMILESCNCc1ccccc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-7-6-8-11(12)10-16-5/h6-9,16H,10H2,1-5H3
InChIKeyKWMMOAKRTGRWBD-UHFFFAOYSA-N
XLogP1.71
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.15
LogP ≤ 51.71
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-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The IUPAC name of N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine (CID 46739230) is N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine.
What is the SMILES notation for N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The canonical SMILES for N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is CNCc1ccccc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
The InChIKey is KWMMOAKRTGRWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BNO2/c1-13(2)14(3,4)18-15(17-13)12-9-7-6-8-11(12)10-16-5/h6-9,16H,10H2,1-5H3.
What are the key properties of N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine?
N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine has a molecular weight of 247.15 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methanamine is sourced from PubChem (CID 46739230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).