2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid

C15H17NO3S — CID 106793477

IUPAC2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
SMILESCOc1cc(CN(C)Cc2cccs2)ccc1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-16(10-12-4-3-7-20-12)9-11-5-6-13(15(17)18)14(8-11)19-2/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyNSNWJCGCMXWIIL-UHFFFAOYSA-N
MW291.37 g/mol
LogP3.09
Rot. Bonds6

About 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid

2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid (PubChem CID 106793477) has the molecular formula C15H17NO3S and a molecular weight of 291.37 g/mol. Its IUPAC name is 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
PubChem CID106793477
Molecular FormulaC15H17NO3S
Molecular Weight291.37 g/mol
Exact Mass291.09
IUPAC Name2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
SMILESCOc1cc(CN(C)Cc2cccs2)ccc1C(=O)O
InChIInChI=1S/C15H17NO3S/c1-16(10-12-4-3-7-20-12)9-11-5-6-13(15(17)18)14(8-11)19-2/h3-8H,9-10H2,1-2H3,(H,17,18)
InChIKeyNSNWJCGCMXWIIL-UHFFFAOYSA-N
XLogP3.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.37
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-4-[[3-methoxypropyl(methyl)amino]methyl]benzoic acid
CID 106793619
2-methoxy-4-[[methyl(pentyl)amino]methyl]benzoic acid
CID 106793474
1-(2-methoxyphenyl)-2-[methyl(thiophen-2-ylmethyl)amino]ethanone
CID 60650482
4-fluoro-2-[[methyl(2-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 107908041
2-fluoro-4-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]benzoic acid
CID 106699173
4-ethyl-2-methoxybenzoic acid
CID 18687349
2-methoxy-5-[[methyl(1-thiophen-2-ylethyl)amino]methyl]benzoic acid
CID 65339650
5-[[furan-3-ylmethyl(methyl)amino]methyl]-2-methoxybenzoic acid
CID 65339367
2-chloro-4-[methyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 62945920
4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]-2-fluorobenzoic acid
CID 106699183
N-(4-fluorophenyl)-2,4,5-trimethoxy-N-(thiophen-2-ylmethyl)benzamide
CID 55891165
2-(2,5-dimethoxyphenyl)-N-methyl-N-(thiophen-2-ylmethyl)acetamide
CID 78806385

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The IUPAC name of 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid (CID 106793477) is 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid.
What is the SMILES notation for 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The canonical SMILES for 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid is COc1cc(CN(C)Cc2cccs2)ccc1C(=O)O.
What is the InChIKey of 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
The InChIKey is NSNWJCGCMXWIIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3S/c1-16(10-12-4-3-7-20-12)9-11-5-6-13(15(17)18)14(8-11)19-2/h3-8H,9-10H2,1-2H3,(H,17,18).
What are the key properties of 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid?
2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid has a molecular weight of 291.37 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-[[methyl(thiophen-2-ylmethyl)amino]methyl]benzoic acid is sourced from PubChem (CID 106793477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).