[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine

C16H24BNO4 — CID 68671964

IUPAC[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine
SMILESCC1(C)OB(c2ccc(OC3(CN)COC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO4/c1-14(2)15(3,4)22-17(21-14)12-5-7-13(8-6-12)20-16(9-18)10-19-11-16/h5-8H,9-11,18H2,1-4H3
InChIKeyXJLWCFNTBRBCTR-UHFFFAOYSA-N
MW305.18 g/mol
LogP1.09
Rot. Bonds4

About [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine

[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine (PubChem CID 68671964) has the molecular formula C16H24BNO4 and a molecular weight of 305.18 g/mol. Its IUPAC name is [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine.

Molecular Properties

Compound Name[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine
PubChem CID68671964
Molecular FormulaC16H24BNO4
Molecular Weight305.18 g/mol
Exact Mass305.18
IUPAC Name[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine
SMILESCC1(C)OB(c2ccc(OC3(CN)COC3)cc2)OC1(C)C
InChIInChI=1S/C16H24BNO4/c1-14(2)15(3,4)22-17(21-14)12-5-7-13(8-6-12)20-16(9-18)10-19-11-16/h5-8H,9-11,18H2,1-4H3
InChIKeyXJLWCFNTBRBCTR-UHFFFAOYSA-N
XLogP1.09
TPSA62.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.18
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine?
The IUPAC name of [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine (CID 68671964) is [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine.
What is the SMILES notation for [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine?
The canonical SMILES for [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine is CC1(C)OB(c2ccc(OC3(CN)COC3)cc2)OC1(C)C.
What is the InChIKey of [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine?
The InChIKey is XJLWCFNTBRBCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BNO4/c1-14(2)15(3,4)22-17(21-14)12-5-7-13(8-6-12)20-16(9-18)10-19-11-16/h5-8H,9-11,18H2,1-4H3.
What are the key properties of [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine?
[3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine has a molecular weight of 305.18 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]oxetan-3-yl]methanamine is sourced from PubChem (CID 68671964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).