3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid

C15H17NO2S — CID 54926079

IUPAC3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)Cc2ccsc2)cc1
InChIInChI=1S/C15H17NO2S/c1-12-2-4-14(5-3-12)16(8-6-15(17)18)10-13-7-9-19-11-13/h2-5,7,9,11H,6,8,10H2,1H3,(H,17,18)
InChIKeyDSUYMGICROJCSO-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.54
Rot. Bonds6

About 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid

3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid (PubChem CID 54926079) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid
PubChem CID54926079
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid
SMILESCc1ccc(N(CCC(=O)O)Cc2ccsc2)cc1
InChIInChI=1S/C15H17NO2S/c1-12-2-4-14(5-3-12)16(8-6-15(17)18)10-13-7-9-19-11-13/h2-5,7,9,11H,6,8,10H2,1H3,(H,17,18)
InChIKeyDSUYMGICROJCSO-UHFFFAOYSA-N
XLogP3.54
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-[methyl-[2-[methyl(thiophen-3-ylmethyl)amino]-2-oxoethyl]amino]propanoic acid
CID 60986769
4-[N-[(4-methylphenyl)methyl]anilino]butanoic acid
CID 60839271
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-(4-methyl-N-prop-2-ynylanilino)propanoic acid
CID 60840079
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[N-(cyanomethyl)-4-methylanilino]propanoic acid
CID 60838887
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476
3-[cyclopropyl(thiophen-3-ylmethyl)amino]propanoic acid
CID 60838165
3-(N-[2-(2-acetylhydrazinyl)-2-oxoethyl]-4-methylanilino)propanoic acid
CID 60839400
3-[N-(2-bromoprop-2-enyl)-4-methylanilino]propanoic acid
CID 60872837
3-[N-[(1-ethylimidazol-2-yl)methyl]-4-methylanilino]propanoic acid
CID 62736050

Frequently Asked Questions

What is the IUPAC name of 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid?
The IUPAC name of 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid (CID 54926079) is 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid is Cc1ccc(N(CCC(=O)O)Cc2ccsc2)cc1.
What is the InChIKey of 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid?
The InChIKey is DSUYMGICROJCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-12-2-4-14(5-3-12)16(8-6-15(17)18)10-13-7-9-19-11-13/h2-5,7,9,11H,6,8,10H2,1H3,(H,17,18).
What are the key properties of 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid?
3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid has a molecular weight of 275.37 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-methyl-N-(thiophen-3-ylmethyl)anilino]propanoic acid is sourced from PubChem (CID 54926079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).