3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid

C16H19NO2S — CID 64585013

IUPAC3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid
SMILESCCCCN(Cc1ccsc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO2S/c1-2-3-10-17(14-7-5-4-6-8-14)12-13-9-11-20-15(13)16(18)19/h4-9,11H,2-3,10,12H2,1H3,(H,18,19)
InChIKeyLGSKXNBYAJKGHI-UHFFFAOYSA-N
MW289.40 g/mol
LogP4.25
Rot. Bonds7

About 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid

3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid (PubChem CID 64585013) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid
PubChem CID64585013
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Name3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid
SMILESCCCCN(Cc1ccsc1C(=O)O)c1ccccc1
InChIInChI=1S/C16H19NO2S/c1-2-3-10-17(14-7-5-4-6-8-14)12-13-9-11-20-15(13)16(18)19/h4-9,11H,2-3,10,12H2,1H3,(H,18,19)
InChIKeyLGSKXNBYAJKGHI-UHFFFAOYSA-N
XLogP4.25
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(N-ethyl-4-methylanilino)methyl]thiophene-2-carboxylic acid
CID 63641107
3-[[3-(diethylamino)propyl-ethylamino]methyl]thiophene-2-carboxylic acid
CID 102994765
3-[[methyl(2-phenylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 65488572
ethane;3-ethylthiophene-2-carboxylic acid
CID 142472678
N-[[2-(2-aminoethyl)phenyl]methyl]-N-butylaniline
CID 64586180
2-(carboxymethoxy)acetic acid;N,N-dibutylaniline
CID 160531229
3-(N-butylanilino)propanamide
CID 63172183
4-[(N-butylanilino)methyl]pyrimidine-5-carboxylic acid
CID 102974411
2-amino-3-(N-butylanilino)-2-methylpropanamide
CID 64585233
N,N-dibutylaniline;perchloric acid
CID 71443116
1-(N-butylanilino)butan-2-ol
CID 63102235
3-(dibutylsulfamoyl)thiophene-2-carboxylic acid
CID 43145434

Frequently Asked Questions

What is the IUPAC name of 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid (CID 64585013) is 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid is CCCCN(Cc1ccsc1C(=O)O)c1ccccc1.
What is the InChIKey of 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid?
The InChIKey is LGSKXNBYAJKGHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-2-3-10-17(14-7-5-4-6-8-14)12-13-9-11-20-15(13)16(18)19/h4-9,11H,2-3,10,12H2,1H3,(H,18,19).
What are the key properties of 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid?
3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid has a molecular weight of 289.40 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(N-butylanilino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 64585013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).