3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid

C15H17NO2S — CID 63641107

IUPAC3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccsc1C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO2S/c1-3-16(13-6-4-11(2)5-7-13)10-12-8-9-19-14(12)15(17)18/h4-9H,3,10H2,1-2H3,(H,17,18)
InChIKeyYSRPQVJGCUUTNJ-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.78
Rot. Bonds5

About 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid

3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 63641107) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid
PubChem CID63641107
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid
SMILESCCN(Cc1ccsc1C(=O)O)c1ccc(C)cc1
InChIInChI=1S/C15H17NO2S/c1-3-16(13-6-4-11(2)5-7-13)10-12-8-9-19-14(12)15(17)18/h4-9H,3,10H2,1-2H3,(H,17,18)
InChIKeyYSRPQVJGCUUTNJ-UHFFFAOYSA-N
XLogP3.78
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.78
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-[(N-butylanilino)methyl]thiophene-2-carboxylic acid
CID 64585013
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid
CID 102994765
3-[[cyclopentyl(ethyl)amino]methyl]thiophene-2-carboxylic acid
CID 55246285
3-[[[2-(diethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 55245326
N-[4-(diethylamino)phenyl]-3-ethylthiophene-2-carboxamide
CID 60564330
3-[5-[(N-ethyl-4-methylanilino)methyl]thiophen-3-yl]prop-2-enoic acid
CID 76930986
3-[[methyl(2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 63640914
N-[[2-(aminomethyl)phenyl]methyl]-N-ethyl-4-methylaniline
CID 62003173
2-(4-methyl-N-propylanilino)acetic acid
CID 19875097
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
3-[[(4-fluorophenyl)methyl-methylamino]methyl]thiophene-2-carboxylic acid
CID 55244181

Frequently Asked Questions

What is the IUPAC name of 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid (CID 63641107) is 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid is CCN(Cc1ccsc1C(=O)O)c1ccc(C)cc1.
What is the InChIKey of 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is YSRPQVJGCUUTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-3-16(13-6-4-11(2)5-7-13)10-12-8-9-19-14(12)15(17)18/h4-9H,3,10H2,1-2H3,(H,17,18).
What are the key properties of 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid?
3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 275.37 g/mol, XLogP of 3.78, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63641107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).