4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid

C16H19NO2S — CID 62217801

IUPAC4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
SMILESCc1cc(C(C)NCc2ccc(C(=O)O)cc2)c(C)s1
InChIInChI=1S/C16H19NO2S/c1-10-8-15(12(3)20-10)11(2)17-9-13-4-6-14(7-5-13)16(18)19/h4-8,11,17H,9H2,1-3H3,(H,18,19)
InChIKeyQSGDSUPVKYCCGH-UHFFFAOYSA-N
MW289.40 g/mol
LogP3.91
Rot. Bonds5

About 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid

4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid (PubChem CID 62217801) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
PubChem CID62217801
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid
SMILESCc1cc(C(C)NCc2ccc(C(=O)O)cc2)c(C)s1
InChIInChI=1S/C16H19NO2S/c1-10-8-15(12(3)20-10)11(2)17-9-13-4-6-14(7-5-13)16(18)19/h4-8,11,17H,9H2,1-3H3,(H,18,19)
InChIKeyQSGDSUPVKYCCGH-UHFFFAOYSA-N
XLogP3.91
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzene-1,2-diol
CID 43432460
N-[(3,5-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 60790289
4-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzoic acid
CID 124594633
4-[[1-(1,5-dimethylpyrazol-4-yl)ethylamino]methyl]benzoic acid
CID 65347777
3-bromo-4-[1-(2,5-dimethylthiophen-3-yl)ethylamino]benzoic acid
CID 82801714
4-[(pentan-3-ylamino)methyl]benzoic acid
CID 62216407
2-[1-(2,5-dimethylthiophen-3-yl)ethylamino]-N-(2-methylbutan-2-yl)acetamide
CID 54938162
4-[[[(1S)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81354918
N-[(2,6-dichlorophenyl)methyl]-1-(2,5-dimethylthiophen-3-yl)ethanamine
CID 43432404
4-[[[(1R)-1-(4-bromophenyl)ethyl]amino]methyl]benzoic acid
CID 81353874
4-[[1-(1H-1,2,4-triazol-5-yl)ethylamino]methyl]benzoic acid
CID 114167925
2-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]-4-methylphenol
CID 63324725

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid?
The IUPAC name of 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid (CID 62217801) is 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid is Cc1cc(C(C)NCc2ccc(C(=O)O)cc2)c(C)s1.
What is the InChIKey of 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid?
The InChIKey is QSGDSUPVKYCCGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-10-8-15(12(3)20-10)11(2)17-9-13-4-6-14(7-5-13)16(18)19/h4-8,11,17H,9H2,1-3H3,(H,18,19).
What are the key properties of 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid?
4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid has a molecular weight of 289.40 g/mol, XLogP of 3.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(2,5-dimethylthiophen-3-yl)ethylamino]methyl]benzoic acid is sourced from PubChem (CID 62217801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).