5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid

C15H16ClNO2S — CID 63377850

IUPAC5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCC(c1ccc(Cl)cc1)N(C)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C15H16ClNO2S/c1-10(11-3-5-12(16)6-4-11)17(2)9-13-7-8-14(20-13)15(18)19/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyWDROBHULQJEOAJ-UHFFFAOYSA-N
MW309.82 g/mol
LogP4.29
Rot. Bonds5

About 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid

5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 63377850) has the molecular formula C15H16ClNO2S and a molecular weight of 309.82 g/mol. Its IUPAC name is 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID63377850
Molecular FormulaC15H16ClNO2S
Molecular Weight309.82 g/mol
Exact Mass309.06
IUPAC Name5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid
SMILESCC(c1ccc(Cl)cc1)N(C)Cc1ccc(C(=O)O)s1
InChIInChI=1S/C15H16ClNO2S/c1-10(11-3-5-12(16)6-4-11)17(2)9-13-7-8-14(20-13)15(18)19/h3-8,10H,9H2,1-2H3,(H,18,19)
InChIKeyWDROBHULQJEOAJ-UHFFFAOYSA-N
XLogP4.29
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.82
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80720286
5-[[1-cyanopropan-2-yl(methyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377933
5-[[1-(dimethylamino)propan-2-yl-ethylamino]methyl]thiophene-2-carboxylic acid
CID 103189702
5-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]thiophene-2-carboxylic acid
CID 63378189
4-(4-chlorophenyl)pentanoyl chloride
CID 15332553
5-[[methyl(2,2,2-trifluoroethyl)amino]methyl]thiophene-2-carboxylic acid
CID 63377922
2-[1-(4-chlorophenyl)ethyl-methylamino]acetohydrazide
CID 63585189
N-[4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-1,3-thiazol-2-yl]acetamide
CID 134001362
2-[1-(4-chlorophenyl)ethyl-methylamino]-1-piperazin-1-ylethanone;hydrochloride
CID 119915495
(1S)-1-(4-chlorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 138056238
2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine
CID 103067829
N-[[4-(aminomethyl)phenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 62978179

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid (CID 63377850) is 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid is CC(c1ccc(Cl)cc1)N(C)Cc1ccc(C(=O)O)s1.
What is the InChIKey of 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is WDROBHULQJEOAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2S/c1-10(11-3-5-12(16)6-4-11)17(2)9-13-7-8-14(20-13)15(18)19/h3-8,10H,9H2,1-2H3,(H,18,19).
What are the key properties of 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid?
5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 309.82 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 63377850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).