[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid

C15H20BNO3S — CID 79489171

IUPAC[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN(C)CCc2cccs2)c1
InChIInChI=1S/C15H20BNO3S/c1-17(8-7-14-4-3-9-21-14)11-12-10-13(20-2)5-6-15(12)16(18)19/h3-6,9-10,18-19H,7-8,11H2,1-2H3
InChIKeyBEBHAXRDXWPJDQ-UHFFFAOYSA-N
MW305.21 g/mol
LogP1.11
Rot. Bonds7

About [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid

[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid (PubChem CID 79489171) has the molecular formula C15H20BNO3S and a molecular weight of 305.21 g/mol. Its IUPAC name is [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid
PubChem CID79489171
Molecular FormulaC15H20BNO3S
Molecular Weight305.21 g/mol
Exact Mass305.13
IUPAC Name[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid
SMILESCOc1ccc(B(O)O)c(CN(C)CCc2cccs2)c1
InChIInChI=1S/C15H20BNO3S/c1-17(8-7-14-4-3-9-21-14)11-12-10-13(20-2)5-6-15(12)16(18)19/h3-6,9-10,18-19H,7-8,11H2,1-2H3
InChIKeyBEBHAXRDXWPJDQ-UHFFFAOYSA-N
XLogP1.11
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.21
LogP ≤ 51.11
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

1-(3-methoxyphenyl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone
CID 79486262
2-(4-methoxyphenyl)-N-methyl-N-(2-thiophen-2-ylethyl)acetamide
CID 110733443
2-(2,5-dimethoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78806385
4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 107908041
2,4-dimethoxy-N-methyl-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733479
[2-[[ethyl(propyl)amino]methyl]-4-methoxyphenyl]boronic acid
CID 65322949
2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]aniline
CID 63774945
N-methyl-2-[2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]ethanamine
CID 115464235
N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-2-thiophen-2-ylacetamide
CID 112790494
4-methoxy-2-[[methyl(propyl)amino]methyl]phenol
CID 82977818
N-[(2-chlorophenyl)methyl]-N-methyl-2-thiophen-2-ylethanamine;hydrochloride
CID 71750260
2-(4-methoxyphenyl)-N-(1-methylpiperidin-4-yl)-N-(2-thiophen-2-ylethyl)acetamide
CID 69242005

Frequently Asked Questions

What is the IUPAC name of [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid?
The IUPAC name of [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid (CID 79489171) is [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid.
What is the SMILES notation for [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid?
The canonical SMILES for [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid is COc1ccc(B(O)O)c(CN(C)CCc2cccs2)c1.
What is the InChIKey of [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid?
The InChIKey is BEBHAXRDXWPJDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BNO3S/c1-17(8-7-14-4-3-9-21-14)11-12-10-13(20-2)5-6-15(12)16(18)19/h3-6,9-10,18-19H,7-8,11H2,1-2H3.
What are the key properties of [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid?
[4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid has a molecular weight of 305.21 g/mol, XLogP of 1.11, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methoxy-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]phenyl]boronic acid is sourced from PubChem (CID 79489171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).