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

C12H20BNO2S — CID 112663861

IUPAC[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCSCC(C)N(C)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C12H20BNO2S/c1-10(9-17-3)14(2)8-11-4-6-12(7-5-11)13(15)16/h4-7,10,15-16H,8-9H2,1-3H3
InChIKeyLNZBOWZXRNNGGG-UHFFFAOYSA-N
MW253.18 g/mol
LogP0.55
Rot. Bonds6

About [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid

[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid (PubChem CID 112663861) has the molecular formula C12H20BNO2S and a molecular weight of 253.18 g/mol. Its IUPAC name is [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid
PubChem CID112663861
Molecular FormulaC12H20BNO2S
Molecular Weight253.18 g/mol
Exact Mass253.13
IUPAC Name[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCSCC(C)N(C)Cc1ccc(B(O)O)cc1
InChIInChI=1S/C12H20BNO2S/c1-10(9-17-3)14(2)8-11-4-6-12(7-5-11)13(15)16/h4-7,10,15-16H,8-9H2,1-3H3
InChIKeyLNZBOWZXRNNGGG-UHFFFAOYSA-N
XLogP0.55
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.18
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-[[methyl(pentan-2-yl)amino]methyl]phenyl]boronic acid
CID 54970676
N-[4-[[methyl-[(2S)-1-methylsulfanylpropan-2-yl]amino]methyl]phenyl]acetamide
CID 97159915
2-amino-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenol
CID 112657650
4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzohydrazide
CID 112666671
N'-hydroxy-4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]benzenecarboximidamide
CID 112660110
2-methyl-N-[[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]methyl]propan-2-amine
CID 115987875
[4-[[methyl(2-methylbutyl)amino]methyl]phenyl]boronic acid
CID 54970429
N-[(6-chloro-3-pyridinyl)methyl]-N-methyl-1-methylsulfanylpropan-2-amine
CID 112692351
[3-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]phenyl]boronic acid
CID 112663866
4-[[methyl-[(2R)-1-methylsulfanylpropan-2-yl]amino]methyl]-2-nitrophenol
CID 97159922
N-methyl-N-[[3-(methylaminomethyl)phenyl]methyl]-1-methylsulfanylpropan-2-amine
CID 112665980
[4-(2-methylbutyl)phenyl]boronic acid
CID 18754957

Frequently Asked Questions

What is the IUPAC name of [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid (CID 112663861) is [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid is CSCC(C)N(C)Cc1ccc(B(O)O)cc1.
What is the InChIKey of [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is LNZBOWZXRNNGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BNO2S/c1-10(9-17-3)14(2)8-11-4-6-12(7-5-11)13(15)16/h4-7,10,15-16H,8-9H2,1-3H3.
What are the key properties of [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid?
[4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 253.18 g/mol, XLogP of 0.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[methyl(1-methylsulfanylpropan-2-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 112663861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).