[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid

C13H22BNO3S — CID 112663866

IUPAC[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid
SMILESCSCC(C)N(C)CCOc1cccc(B(O)O)c1
InChIInChI=1S/C13H22BNO3S/c1-11(10-19-3)15(2)7-8-18-13-6-4-5-12(9-13)14(16)17/h4-6,9,11,16-17H,7-8,10H2,1-3H3
InChIKeyCSLNPHIBIIXDPM-UHFFFAOYSA-N
MW283.20 g/mol
LogP0.43
Rot. Bonds8

About [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid

[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid (PubChem CID 112663866) has the molecular formula C13H22BNO3S and a molecular weight of 283.20 g/mol. Its IUPAC name is [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid
PubChem CID112663866
Molecular FormulaC13H22BNO3S
Molecular Weight283.20 g/mol
Exact Mass283.14
IUPAC Name[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid
SMILESCSCC(C)N(C)CCOc1cccc(B(O)O)c1
InChIInChI=1S/C13H22BNO3S/c1-11(10-19-3)15(2)7-8-18-13-6-4-5-12(9-13)14(16)17/h4-6,9,11,16-17H,7-8,10H2,1-3H3
InChIKeyCSLNPHIBIIXDPM-UHFFFAOYSA-N
XLogP0.43
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.20
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-1-methylsulfanyl-N-[2-[3-(propylaminomethyl)phenoxy]ethyl]propan-2-amine
CID 115987888
[3-[2-[cyclopropyl(methyl)amino]ethoxy]phenyl]boronic acid
CID 54971054
[3-[2-(2-methylpropoxy)ethoxy]phenyl]boronic acid
CID 54970593
3-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]prop-2-yn-1-ol
CID 115987091
2-[4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]ethanethioamide
CID 115985922
[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 112663861
N'-hydroxy-4-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]benzenecarboximidamide
CID 115985964
3-[2-[butan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 43532634
[3-[2-[methyl-[(4-methyl-1,3-thiazol-5-yl)methyl]amino]ethoxy]phenyl]boronic acid
CID 63838814
N-[2-(3-bromophenoxy)ethyl]-N,4-dimethylpentan-2-amine
CID 63457662
3-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 113426090
[3-(methoxymethoxy)phenyl]boronic acid
CID 22606941

Frequently Asked Questions

What is the IUPAC name of [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid?
The IUPAC name of [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid (CID 112663866) is [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid.
What is the SMILES notation for [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid?
The canonical SMILES for [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid is CSCC(C)N(C)CCOc1cccc(B(O)O)c1.
What is the InChIKey of [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid?
The InChIKey is CSLNPHIBIIXDPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BNO3S/c1-11(10-19-3)15(2)7-8-18-13-6-4-5-12(9-13)14(16)17/h4-6,9,11,16-17H,7-8,10H2,1-3H3.
What are the key properties of [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid?
[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid has a molecular weight of 283.20 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid is sourced from PubChem (CID 112663866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).