2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid

C14H22N2O2S — CID 84746667

IUPAC2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(NCCCN(C)C)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2S/c1-16(2)10-4-9-15-13(14(17)18)11-5-7-12(19-3)8-6-11/h5-8,13,15H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyLKJIWCUDVORUPX-UHFFFAOYSA-N
MW282.41 g/mol
LogP2.08
Rot. Bonds8

About 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid

2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid (PubChem CID 84746667) has the molecular formula C14H22N2O2S and a molecular weight of 282.41 g/mol. Its IUPAC name is 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid.

Molecular Properties

Compound Name2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid
PubChem CID84746667
Molecular FormulaC14H22N2O2S
Molecular Weight282.41 g/mol
Exact Mass282.14
IUPAC Name2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid
SMILESCSc1ccc(C(NCCCN(C)C)C(=O)O)cc1
InChIInChI=1S/C14H22N2O2S/c1-16(2)10-4-9-15-13(14(17)18)11-5-7-12(19-3)8-6-11/h5-8,13,15H,4,9-10H2,1-3H3,(H,17,18)
InChIKeyLKJIWCUDVORUPX-UHFFFAOYSA-N
XLogP2.08
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.41
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic 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-(3-acetamidopropylamino)-2-(4-methylsulfanylphenyl)acetic acid
CID 84746684
2-(4-methylsulfanylphenyl)-2-(prop-2-ynylamino)acetic acid
CID 62355305
methyl 2-[3-(dimethylamino)propylamino]-2-(4-fluorophenyl)acetate
CID 82344957
(2R)-2-(3,4-dichlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 51891388
N',N'-dimethyl-N-(4-methylsulfanylphenyl)propane-1,3-diamine
CID 114525043
2-(butylamino)-2-(4-ethylphenyl)acetic acid
CID 84747252
2-[5-[[carboxy(phenyl)methyl]amino]pentylamino]-2-phenylacetic acid;hydrobromide
CID 54603034
2-[7-[[carboxy(phenyl)methyl]amino]heptylamino]-2-phenylacetic acid;hydrobromide
CID 54599011
(2R)-2-(pentylamino)-2-phenylacetic acid
CID 94357515
2-(4-fluoroanilino)-2-(4-methylsulfanylphenyl)acetic acid
CID 60991973
2-[2-(diethylamino)ethylamino]-2-[4-(dimethylamino)phenyl]acetic acid
CID 84748929
2-(3-chlorophenyl)-2-[2-(dimethylamino)ethylamino]acetic acid
CID 54895368

Frequently Asked Questions

What is the IUPAC name of 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid?
The IUPAC name of 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid (CID 84746667) is 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid.
What is the SMILES notation for 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid?
The canonical SMILES for 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid is CSc1ccc(C(NCCCN(C)C)C(=O)O)cc1.
What is the InChIKey of 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid?
The InChIKey is LKJIWCUDVORUPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2S/c1-16(2)10-4-9-15-13(14(17)18)11-5-7-12(19-3)8-6-11/h5-8,13,15H,4,9-10H2,1-3H3,(H,17,18).
What are the key properties of 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid?
2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid has a molecular weight of 282.41 g/mol, XLogP of 2.08, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(dimethylamino)propylamino]-2-(4-methylsulfanylphenyl)acetic acid is sourced from PubChem (CID 84746667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).