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

C19H30BNO2 — CID 57415692

IUPAC1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane
SMILESCC1(C)OB(c2ccc(CN3CCCCCC3)cc2)OC1(C)C
InChIInChI=1S/C19H30BNO2/c1-18(2)19(3,4)23-20(22-18)17-11-9-16(10-12-17)15-21-13-7-5-6-8-14-21/h9-12H,5-8,13-15H2,1-4H3
InChIKeyUFFAWIHINLIOPX-UHFFFAOYSA-N
MW315.27 g/mol
LogP3.36
Rot. Bonds3

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

1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane (PubChem CID 57415692) has the molecular formula C19H30BNO2 and a molecular weight of 315.27 g/mol. Its IUPAC name is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane.

Molecular Properties

Compound Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane
PubChem CID57415692
Molecular FormulaC19H30BNO2
Molecular Weight315.27 g/mol
Exact Mass315.24
IUPAC Name1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane
SMILESCC1(C)OB(c2ccc(CN3CCCCCC3)cc2)OC1(C)C
InChIInChI=1S/C19H30BNO2/c1-18(2)19(3,4)23-20(22-18)17-11-9-16(10-12-17)15-21-13-7-5-6-8-14-21/h9-12H,5-8,13-15H2,1-4H3
InChIKeyUFFAWIHINLIOPX-UHFFFAOYSA-N
XLogP3.36
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.27
LogP ≤ 53.36
H-Bond Donors ≤ 50
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 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane?
The IUPAC name of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane (CID 57415692) is 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane.
What is the SMILES notation for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane?
The canonical SMILES for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane is CC1(C)OB(c2ccc(CN3CCCCCC3)cc2)OC1(C)C.
What is the InChIKey of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane?
The InChIKey is UFFAWIHINLIOPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BNO2/c1-18(2)19(3,4)23-20(22-18)17-11-9-16(10-12-17)15-21-13-7-5-6-8-14-21/h9-12H,5-8,13-15H2,1-4H3.
What are the key properties of 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane?
1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane has a molecular weight of 315.27 g/mol, XLogP of 3.36, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]azepane is sourced from PubChem (CID 57415692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).