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

C16H24BNO2 — CID 46739236

IUPACN-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine
SMILESCC1(C)OB(c2ccccc2CNC2CC2)OC1(C)C
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-8-6-5-7-12(14)11-18-13-9-10-13/h5-8,13,18H,9-11H2,1-4H3
InChIKeyZEYXACFFLQISAL-UHFFFAOYSA-N
MW273.19 g/mol
LogP2.24
Rot. Bonds4

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

N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine (PubChem CID 46739236) has the molecular formula C16H24BNO2 and a molecular weight of 273.19 g/mol. Its IUPAC name is N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine
PubChem CID46739236
Molecular FormulaC16H24BNO2
Molecular Weight273.19 g/mol
Exact Mass273.19
IUPAC NameN-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine
SMILESCC1(C)OB(c2ccccc2CNC2CC2)OC1(C)C
InChIInChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-8-6-5-7-12(14)11-18-13-9-10-13/h5-8,13,18H,9-11H2,1-4H3
InChIKeyZEYXACFFLQISAL-UHFFFAOYSA-N
XLogP2.24
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.19
LogP ≤ 52.24
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-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine (CID 46739236) is N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine is CC1(C)OB(c2ccccc2CNC2CC2)OC1(C)C.
What is the InChIKey of N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine?
The InChIKey is ZEYXACFFLQISAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO2/c1-15(2)16(3,4)20-17(19-15)14-8-6-5-7-12(14)11-18-13-9-10-13/h5-8,13,18H,9-11H2,1-4H3.
What are the key properties of N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine?
N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine has a molecular weight of 273.19 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 46739236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).