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

C17H19NO2S — CID 65347964

IUPAC4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
SMILESCSc1ccc(C(C)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO2S/c1-12(14-7-9-16(21-2)10-8-14)18-11-13-3-5-15(6-4-13)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)
InChIKeyLYMUSUPPAJGNBW-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.96
Rot. Bonds6

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

4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid (PubChem CID 65347964) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
PubChem CID65347964
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid
SMILESCSc1ccc(C(C)NCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H19NO2S/c1-12(14-7-9-16(21-2)10-8-14)18-11-13-3-5-15(6-4-13)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20)
InChIKeyLYMUSUPPAJGNBW-UHFFFAOYSA-N
XLogP3.96
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]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

4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
(1S)-1-(4-fluorophenyl)-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 28623639
4-[[1-(4-propoxyphenyl)ethylamino]methyl]benzoic acid
CID 122030771
2-[(4-methylsulfanylphenyl)methylamino]propanoic acid
CID 43467247
3-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzamide
CID 43664717
4-[[[(1R)-1-(3-chlorophenyl)ethyl]amino]methyl]benzoic acid
CID 81366062
4-[(1-pyridin-3-ylethylamino)methyl]benzoic acid
CID 62216414
N-[(3-fluoro-4-methylphenyl)methyl]-1-(4-methylsulfanylphenyl)ethanamine
CID 63645700
2-(benzylamino)-1-(4-methylsulfanylphenyl)propan-1-one;hydrochloride
CID 165361609
methyl 4-[[1-(4-ethylphenyl)ethylamino]methyl]benzoate
CID 119137995
2-[4-[[[(1S)-1-(4-fluorophenyl)ethyl]amino]methyl]phenyl]acetic acid
CID 103257154

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid (CID 65347964) is 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid is CSc1ccc(C(C)NCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid?
The InChIKey is LYMUSUPPAJGNBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12(14-7-9-16(21-2)10-8-14)18-11-13-3-5-15(6-4-13)17(19)20/h3-10,12,18H,11H2,1-2H3,(H,19,20).
What are the key properties of 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid?
4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid has a molecular weight of 301.41 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(4-methylsulfanylphenyl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 65347964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).