[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid

C15H20BNO2S — CID 79486657

IUPAC[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCC(Cc1cccs1)N(C)Cc1ccccc1B(O)O
InChIInChI=1S/C15H20BNO2S/c1-12(10-14-7-5-9-20-14)17(2)11-13-6-3-4-8-15(13)16(18)19/h3-9,12,18-19H,10-11H2,1-2H3
InChIKeyHOXQCZDVVHPFSN-UHFFFAOYSA-N
MW289.21 g/mol
LogP1.49
Rot. Bonds6

About [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid

[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid (PubChem CID 79486657) has the molecular formula C15H20BNO2S and a molecular weight of 289.21 g/mol. Its IUPAC name is [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
PubChem CID79486657
Molecular FormulaC15H20BNO2S
Molecular Weight289.21 g/mol
Exact Mass289.13
IUPAC Name[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
SMILESCC(Cc1cccs1)N(C)Cc1ccccc1B(O)O
InChIInChI=1S/C15H20BNO2S/c1-12(10-14-7-5-9-20-14)17(2)11-13-6-3-4-8-15(13)16(18)19/h3-9,12,18-19H,10-11H2,1-2H3
InChIKeyHOXQCZDVVHPFSN-UHFFFAOYSA-N
XLogP1.49
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.21
LogP ≤ 51.49
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

[2-fluoro-5-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid
CID 79489167
1-[methyl(1-thiophen-2-ylpropan-2-yl)amino]propan-2-ol
CID 79485730
5-chloro-2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]aniline
CID 79476388
4-fluoro-3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]benzenecarbothioamide
CID 79477781
2-methyl-1-[methyl(1-thiophen-2-ylpropan-2-yl)amino]propan-2-ol
CID 79486869
2-(2-hydroxyphenyl)-N-methyl-N-[(2S)-1-thiophen-2-ylpropan-2-yl]acetamide
CID 96570370
3-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]furan-2-carbohydrazide
CID 79494200
2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]-6-nitroaniline
CID 107351440
[2-[[methyl-[(1S)-1-phenylethyl]amino]methyl]phenyl]boronic acid
CID 11369216
N'-methyl-N'-(1-thiophen-2-ylpropan-2-yl)ethane-1,2-diamine
CID 79470909
N-[(3-bromophenyl)methyl]-N-methyl-1-thiophen-2-ylpropan-2-amine
CID 79485743
N'-methyl-2-methylidene-N'-(1-thiophen-2-ylpropan-2-yl)propane-1,3-diamine
CID 103070954

Frequently Asked Questions

What is the IUPAC name of [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid (CID 79486657) is [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid is CC(Cc1cccs1)N(C)Cc1ccccc1B(O)O.
What is the InChIKey of [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid?
The InChIKey is HOXQCZDVVHPFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO2S/c1-12(10-14-7-5-9-20-14)17(2)11-13-6-3-4-8-15(13)16(18)19/h3-9,12,18-19H,10-11H2,1-2H3.
What are the key properties of [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid?
[2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid has a molecular weight of 289.21 g/mol, XLogP of 1.49, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[methyl(1-thiophen-2-ylpropan-2-yl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 79486657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).