2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol

C17H28BNO4 — CID 161056043

IUPAC2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol
SMILESCN(CCO)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H28BNO4/c1-16(2)17(3,4)23-18(22-16)14-6-8-15(9-7-14)21-13-11-19(5)10-12-20/h6-9,20H,10-13H2,1-5H3
InChIKeyJSHBHAISYUJGHN-UHFFFAOYSA-N
MW321.23 g/mol
LogP1.29
Rot. Bonds7

About 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol

2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol (PubChem CID 161056043) has the molecular formula C17H28BNO4 and a molecular weight of 321.23 g/mol. Its IUPAC name is 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol.

Molecular Properties

Compound Name2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol
PubChem CID161056043
Molecular FormulaC17H28BNO4
Molecular Weight321.23 g/mol
Exact Mass321.21
IUPAC Name2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol
SMILESCN(CCO)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C17H28BNO4/c1-16(2)17(3,4)23-18(22-16)14-6-8-15(9-7-14)21-13-11-19(5)10-12-20/h6-9,20H,10-13H2,1-5H3
InChIKeyJSHBHAISYUJGHN-UHFFFAOYSA-N
XLogP1.29
TPSA51.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.23
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol with MolForge

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Related Compounds

ethane;2-methoxy-N-methyl-N-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]ethanamine
CID 145410141
4,4,5,5-tetramethyl-2-(4-octoxyphenyl)-1,3,2-dioxaborolane
CID 130161708
4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-1-amine
CID 58473538
2-[4-[2-(2,6-dimethylphenoxy)ethoxy]phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 113249624
1-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butan-2-ol
CID 59217675
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]butanoate
CID 140882037
sodium 3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]propane-1-sulfonate
CID 175190620
1-[2-[2-[2-(2-propoxyethoxy)ethoxy]ethoxy]ethoxy]-8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]octan-3-one
CID 58473716
tert-butyl 2-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethoxy]acetate
CID 140881958
2-[4-(2-methoxy-2-methylpropoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 169243364
4,4,5,5-tetramethyl-2-[4-[2-(1-phenylethoxy)ethoxy]phenyl]-1,3,2-dioxaborolane
CID 113249657
2-(4-butoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;tert-butyl formate
CID 142390817

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol?
The IUPAC name of 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol (CID 161056043) is 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol.
What is the SMILES notation for 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol?
The canonical SMILES for 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol is CN(CCO)CCOc1ccc(B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol?
The InChIKey is JSHBHAISYUJGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28BNO4/c1-16(2)17(3,4)23-18(22-16)14-6-8-15(9-7-14)21-13-11-19(5)10-12-20/h6-9,20H,10-13H2,1-5H3.
What are the key properties of 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol?
2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol has a molecular weight of 321.23 g/mol, XLogP of 1.29, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl]amino]ethanol is sourced from PubChem (CID 161056043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).