2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid

C17H19NO2S — CID 43737282

IUPAC2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid
SMILESCSc1ccc(C(C)Nc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C17H19NO2S/c1-11-15(17(19)20)5-4-6-16(11)18-12(2)13-7-9-14(21-3)10-8-13/h4-10,12,18H,1-3H3,(H,19,20)
InChIKeyKEMWMINFIDIUGA-UHFFFAOYSA-N
MW301.41 g/mol
LogP4.59
Rot. Bonds5

About 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid

2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid (PubChem CID 43737282) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid.

Molecular Properties

Compound Name2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid
PubChem CID43737282
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid
SMILESCSc1ccc(C(C)Nc2cccc(C(=O)O)c2C)cc1
InChIInChI=1S/C17H19NO2S/c1-11-15(17(19)20)5-4-6-16(11)18-12(2)13-7-9-14(21-3)10-8-13/h4-10,12,18H,1-3H3,(H,19,20)
InChIKeyKEMWMINFIDIUGA-UHFFFAOYSA-N
XLogP4.59
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-methyl-3-[1-(4-methylphenyl)ethylamino]benzoic acid
CID 43737323
3-bromo-2-methyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 107629620
2-methyl-3-(1-thiophen-2-ylethylamino)benzoic acid
CID 43737318
2-methyl-3-[(2-methyl-1-phenylpropyl)amino]benzoic acid
CID 43789397
methyl 3-[1-(4-iodophenyl)ethylamino]-2-methylbenzoate
CID 43784580
2,3-dichloro-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43096870
3-[1-(2,4-dibromophenyl)ethylamino]-2-methylbenzoic acid
CID 60782030
2-methyl-N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]benzamide
CID 34483278
2-[1-(4-methoxyphenyl)ethylamino]benzoic acid
CID 43322114
2-N,2-N-dimethyl-1-N-[1-(4-methylsulfanylphenyl)ethyl]benzene-1,2-diamine
CID 43726515
3-methoxy-2,4-dimethyl-N-[1-(4-methylsulfanylphenyl)ethyl]aniline
CID 43739008
2-amino-3-(4-methylsulfanylanilino)benzoic acid
CID 113332415

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid?
The IUPAC name of 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid (CID 43737282) is 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid.
What is the SMILES notation for 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid?
The canonical SMILES for 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid is CSc1ccc(C(C)Nc2cccc(C(=O)O)c2C)cc1.
What is the InChIKey of 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid?
The InChIKey is KEMWMINFIDIUGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-11-15(17(19)20)5-4-6-16(11)18-12(2)13-7-9-14(21-3)10-8-13/h4-10,12,18H,1-3H3,(H,19,20).
What are the key properties of 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid?
2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid has a molecular weight of 301.41 g/mol, XLogP of 4.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-[1-(4-methylsulfanylphenyl)ethylamino]benzoic acid is sourced from PubChem (CID 43737282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).