3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid

C16H19NO2S — CID 62392453

IUPAC3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCCc1ccccc1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C16H19NO2S/c1-2-12-6-3-4-7-13(12)11-17-14(10-16(18)19)15-8-5-9-20-15/h3-9,14,17H,2,10-11H2,1H3,(H,18,19)
InChIKeyAGODBYZYSGZTKE-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.62
Rot. Bonds7

About 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid

3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (PubChem CID 62392453) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.

Molecular Properties

Compound Name3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
PubChem CID62392453
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
SMILESCCc1ccccc1CNC(CC(=O)O)c1cccs1
InChIInChI=1S/C16H19NO2S/c1-2-12-6-3-4-7-13(12)11-17-14(10-16(18)19)15-8-5-9-20-15/h3-9,14,17H,2,10-11H2,1H3,(H,18,19)
InChIKeyAGODBYZYSGZTKE-UHFFFAOYSA-N
XLogP3.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-methylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727634
3-(butylamino)-3-thiophen-2-ylpropanoic acid
CID 43727779
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
3-(pyridin-4-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 3280711
3-[(5-bromo-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 107737763
3-[(5-chloro-2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 43727756
3-[(5-chloro-2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 61037533
3-[(3-aminothiophen-2-yl)methylamino]-3-thiophen-2-ylpropanoic acid
CID 66385558
3-(1H-pyrrol-2-ylmethylamino)-3-thiophen-2-ylpropanoic acid
CID 62329407
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
2-methyl-N-(1-thiophen-2-ylpropyl)propanamide
CID 61073106

Frequently Asked Questions

What is the IUPAC name of 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The IUPAC name of 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid (CID 62392453) is 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid.
What is the SMILES notation for 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The canonical SMILES for 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is CCc1ccccc1CNC(CC(=O)O)c1cccs1.
What is the InChIKey of 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
The InChIKey is AGODBYZYSGZTKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-2-12-6-3-4-7-13(12)11-17-14(10-16(18)19)15-8-5-9-20-15/h3-9,14,17H,2,10-11H2,1H3,(H,18,19).
What are the key properties of 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid?
3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid has a molecular weight of 289.40 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-ethylphenyl)methylamino]-3-thiophen-2-ylpropanoic acid is sourced from PubChem (CID 62392453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).