2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol

C9H20BNO4S — CID 171717092

IUPAC2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol
SMILESCC(C)CCN(CCO)CCS(=O)(=O)B=O
InChIInChI=1S/C9H20BNO4S/c1-9(2)3-4-11(5-7-12)6-8-16(14,15)10-13/h9,12H,3-8H2,1-2H3
InChIKeyFUOJICTUNUQCGM-UHFFFAOYSA-N
MW249.14 g/mol
LogP-0.29
Rot. Bonds9

About 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol

2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol (PubChem CID 171717092) has the molecular formula C9H20BNO4S and a molecular weight of 249.14 g/mol. Its IUPAC name is 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol.

Molecular Properties

Compound Name2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol
PubChem CID171717092
Molecular FormulaC9H20BNO4S
Molecular Weight249.14 g/mol
Exact Mass249.12
IUPAC Name2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol
SMILESCC(C)CCN(CCO)CCS(=O)(=O)B=O
InChIInChI=1S/C9H20BNO4S/c1-9(2)3-4-11(5-7-12)6-8-16(14,15)10-13/h9,12H,3-8H2,1-2H3
InChIKeyFUOJICTUNUQCGM-UHFFFAOYSA-N
XLogP-0.29
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 5-0.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[3-methylbutyl(2-methylsulfonylethyl)amino]ethanol
CID 174108432
3-[3-hydroxypropyl(3-methylbutyl)amino]propan-1-ol
CID 139910076
[hydroxymethyl(3-methylbutyl)amino]methanesulfonic acid
CID 167409361
N-ethyl-3-methyl-N-(2-methylsulfonylethyl)butan-1-amine
CID 59762109
2-[2-[2-[bis(2-hydroxyethyl)amino]ethyl-(11-methyldodecyl)amino]ethyl-(2-hydroxyethyl)amino]ethanol
CID 11510944
3-hydroxy-N,N-bis(3-methylbutyl)propane-1-sulfonamide
CID 107871668
2-[bis(2-hydroxyethyl)amino]ethanol;1,4-bis(6-methylheptoxy)-1,4-dioxobutane-2-sulfonic acid
CID 175338584
2-[bis(2-hydroxyethyl)amino]-N-methylsulfonylethanesulfonamide
CID 59594112
2-[2-hydroxyethyl(3-methylsulfonylpropyl)amino]ethanol
CID 63196306
2-[2,2-difluoroethyl-[2-(3-methylbutoxy)ethyl]amino]ethanol
CID 107484971
bis(3-methylbutan-1-ol);sulfuric acid
CID 71441144
2-[(1-hydroxy-3-oxoboranylsulfonylpropyl)amino]-4-methylpentan-1-ol
CID 171717094

Frequently Asked Questions

What is the IUPAC name of 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol?
The IUPAC name of 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol (CID 171717092) is 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol.
What is the SMILES notation for 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol?
The canonical SMILES for 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol is CC(C)CCN(CCO)CCS(=O)(=O)B=O.
What is the InChIKey of 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol?
The InChIKey is FUOJICTUNUQCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20BNO4S/c1-9(2)3-4-11(5-7-12)6-8-16(14,15)10-13/h9,12H,3-8H2,1-2H3.
What are the key properties of 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol?
2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol has a molecular weight of 249.14 g/mol, XLogP of -0.29, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methylbutyl(2-oxoboranylsulfonylethyl)amino]ethanol is sourced from PubChem (CID 171717092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).