3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid

C16H19NO2S — CID 65059376

IUPAC3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(C)c1ccsc1
InChIInChI=1S/C16H19NO2S/c1-12-5-3-4-6-15(12)17(9-7-16(18)19)13(2)14-8-10-20-11-14/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,18,19)
InChIKeySHMOPLIONIOIGL-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.10
Rot. Bonds6

About 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid

3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid (PubChem CID 65059376) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid
PubChem CID65059376
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid
SMILESCc1ccccc1N(CCC(=O)O)C(C)c1ccsc1
InChIInChI=1S/C16H19NO2S/c1-12-5-3-4-6-15(12)17(9-7-16(18)19)13(2)14-8-10-20-11-14/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,18,19)
InChIKeySHMOPLIONIOIGL-UHFFFAOYSA-N
XLogP4.10
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-N-pentan-3-ylanilino)propanoic acid
CID 65059233
3-[methyl(2-thiophen-3-ylpropanoyl)amino]propanoic acid
CID 115731293
3-(2-methyl-N-(4-methylthiophene-3-carbonyl)anilino)propanoic acid
CID 79814984
2-[tert-butyl(1-thiophen-3-ylethyl)amino]acetic acid
CID 79268430
2-[ethyl(1-thiophen-3-ylethyl)amino]acetic acid
CID 65062970
3-(2-methyl-N-[3-oxo-3-(propan-2-ylamino)propyl]anilino)propanoic acid
CID 62625910
3-[2-methyl-N-[2-(methylamino)propanoyl]anilino]propanoic acid
CID 55096511
3-[N-(benzenesulfonyl)-2-methylanilino]propanoic acid
CID 50889530
3-[N-[2-(dimethylamino)ethyl]-2-methylanilino]propanoic acid
CID 60839076
2-[ethyl(1-thiophen-3-ylethyl)amino]-2-methylpropanoic acid
CID 65061477
3-[N-(2-ethylbutanoyl)-2-methylanilino]propanoic acid
CID 28764123
3-(N-[1-hydroxypropan-2-yl(methyl)carbamoyl]-2-methylanilino)propanoic acid
CID 104553144

Frequently Asked Questions

What is the IUPAC name of 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid?
The IUPAC name of 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid (CID 65059376) is 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid.
What is the SMILES notation for 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid?
The canonical SMILES for 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid is Cc1ccccc1N(CCC(=O)O)C(C)c1ccsc1.
What is the InChIKey of 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid?
The InChIKey is SHMOPLIONIOIGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-12-5-3-4-6-15(12)17(9-7-16(18)19)13(2)14-8-10-20-11-14/h3-6,8,10-11,13H,7,9H2,1-2H3,(H,18,19).
What are the key properties of 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid?
3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid has a molecular weight of 289.40 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-methyl-N-(1-thiophen-3-ylethyl)anilino]propanoic acid is sourced from PubChem (CID 65059376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).