3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid

C13H19NO2S — CID 103237843

IUPAC3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC1CCCCC1
InChIInChI=1S/C13H19NO2S/c15-13(16)12-11(6-7-17-12)9-14-8-10-4-2-1-3-5-10/h6-7,10,14H,1-5,8-9H2,(H,15,16)
InChIKeyKELQAIKORSUOKY-UHFFFAOYSA-N
MW253.37 g/mol
LogP3.12
Rot. Bonds5

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

3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid (PubChem CID 103237843) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
PubChem CID103237843
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC1CCCCC1
InChIInChI=1S/C13H19NO2S/c15-13(16)12-11(6-7-17-12)9-14-8-10-4-2-1-3-5-10/h6-7,10,14H,1-5,8-9H2,(H,15,16)
InChIKeyKELQAIKORSUOKY-UHFFFAOYSA-N
XLogP3.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 106137034
3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
CID 103230831
3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103253226
3-[[[(1S)-1-cyclohexylethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103257519
3-[[(2-methoxy-2-methylpropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103266052
3-[(2-methoxyethylamino)methyl]thiophene-2-carboxylic acid
CID 103230956
3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
CID 103230608
3-(cyclopentylmethylsulfonylmethyl)thiophene-2-carboxylic acid
CID 63639577
3-[(cyclohexylmethylamino)methyl]furan-2-carboxylic acid
CID 103237829
3-[[3-(2-hydroxyethoxy)propylamino]methyl]thiophene-2-carboxylic acid
CID 106305535
3-[(3-butoxypropylamino)methyl]thiophene-2-carboxylic acid
CID 103264727
3-[(2-pyrrolidin-1-ylpropylamino)methyl]thiophene-2-carboxylic acid
CID 103259503

Frequently Asked Questions

What is the IUPAC name of 3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid (CID 103237843) is 3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNCC1CCCCC1.
What is the InChIKey of 3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid?
The InChIKey is KELQAIKORSUOKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c15-13(16)12-11(6-7-17-12)9-14-8-10-4-2-1-3-5-10/h6-7,10,14H,1-5,8-9H2,(H,15,16).
What are the key properties of 3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid?
3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid has a molecular weight of 253.37 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 103237843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).