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

C15H17NO2S — CID 80528287

IUPAC4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)cc1)c1cccs1
InChIInChI=1S/C15H17NO2S/c1-15(2,13-4-3-9-19-13)10-16-12-7-5-11(6-8-12)14(17)18/h3-9,16H,10H2,1-2H3,(H,17,18)
InChIKeyXLIYWHRPHNCOBA-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.84
Rot. Bonds5

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

4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid (PubChem CID 80528287) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
PubChem CID80528287
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid
SMILESCC(C)(CNc1ccc(C(=O)O)cc1)c1cccs1
InChIInChI=1S/C15H17NO2S/c1-15(2,13-4-3-9-19-13)10-16-12-7-5-11(6-8-12)14(17)18/h3-9,16H,10H2,1-2H3,(H,17,18)
InChIKeyXLIYWHRPHNCOBA-UHFFFAOYSA-N
XLogP3.84
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]benzoic acid
CID 80524374
2,2-dimethyl-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]-3-oxopropanoic acid
CID 82821603
5-N-(2-methyl-2-thiophen-2-ylpropyl)pyridine-2,5-diamine
CID 80525997
5-[(2-methyl-2-thiophen-2-ylpropyl)amino]furan-2-carboxylic acid
CID 80528245
6-[(2-methyl-2-thiophen-2-ylpropyl)carbamoyl]pyridine-3-carboxylic acid
CID 80524375
5-chloro-6-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyridine-3-carboxylic acid
CID 80528307
3,3-dimethyl-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]butanoic acid
CID 115220479
2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyrimidine-4-carboxylic acid
CID 107554215
3-methyl-5-[(2-methyl-2-thiophen-2-ylpropyl)amino]-1,2-thiazole-4-carboxylic acid
CID 80527810
(E)-4-[(2-methyl-2-thiophen-2-ylpropyl)amino]but-2-enoic acid
CID 103257592
4,6-dimethyl-2-[(2-methyl-2-thiophen-2-ylpropyl)amino]pyridine-3-carboxylic acid
CID 80522433
methyl 4-amino-3-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoate
CID 82778099

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid?
The IUPAC name of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid (CID 80528287) is 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid.
What is the SMILES notation for 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid?
The canonical SMILES for 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid is CC(C)(CNc1ccc(C(=O)O)cc1)c1cccs1.
What is the InChIKey of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid?
The InChIKey is XLIYWHRPHNCOBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-15(2,13-4-3-9-19-13)10-16-12-7-5-11(6-8-12)14(17)18/h3-9,16H,10H2,1-2H3,(H,17,18).
What are the key properties of 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid?
4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.84, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-2-thiophen-2-ylpropyl)amino]benzoic acid is sourced from PubChem (CID 80528287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).