2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid

C15H23NO3S — CID 115986159

IUPAC2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
SMILESCCC(CSC)N(C)CCOc1ccccc1C(=O)O
InChIInChI=1S/C15H23NO3S/c1-4-12(11-20-3)16(2)9-10-19-14-8-6-5-7-13(14)15(17)18/h5-8,12H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyKIVWSRHGZJYEJG-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.84
Rot. Bonds9

About 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid

2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid (PubChem CID 115986159) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
PubChem CID115986159
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid
SMILESCCC(CSC)N(C)CCOc1ccccc1C(=O)O
InChIInChI=1S/C15H23NO3S/c1-4-12(11-20-3)16(2)9-10-19-14-8-6-5-7-13(14)15(17)18/h5-8,12H,4,9-11H2,1-3H3,(H,17,18)
InChIKeyKIVWSRHGZJYEJG-UHFFFAOYSA-N
XLogP2.84
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[2-[1-hydroxypropan-2-yl(methyl)amino]ethoxy]benzoic acid
CID 104552539
2-[2-[methyl(1-methylsulfanylpropan-2-yl)amino]ethoxy]benzohydrazide
CID 115988023
2-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]benzoic acid
CID 112657921
2-(2-propan-2-yloxyethoxy)benzoic acid
CID 28604902
2-[(4S)-4-methylhexoxy]benzoic acid
CID 67783867
2-[3-[3-(dimethylamino)propyl-methylamino]propoxy]benzoic acid
CID 63726897
2-butoxybenzoic acid;carbonic acid
CID 137455653
4-[methyl(1-methylsulfanylbutan-2-yl)amino]-1-phenylbutan-1-one
CID 112662012
2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
2-pentoxybenzoic acid;hydrochloride
CID 70416265
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-ethoxybenzoic acid;zinc
CID 172723273

Frequently Asked Questions

What is the IUPAC name of 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid?
The IUPAC name of 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid (CID 115986159) is 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid.
What is the SMILES notation for 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid?
The canonical SMILES for 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid is CCC(CSC)N(C)CCOc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid?
The InChIKey is KIVWSRHGZJYEJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-4-12(11-20-3)16(2)9-10-19-14-8-6-5-7-13(14)15(17)18/h5-8,12H,4,9-11H2,1-3H3,(H,17,18).
What are the key properties of 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid?
2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid has a molecular weight of 297.42 g/mol, XLogP of 2.84, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[methyl(1-methylsulfanylbutan-2-yl)amino]ethoxy]benzoic acid is sourced from PubChem (CID 115986159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).