3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid

C13H19NO3S — CID 106137034

IUPAC3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC1CCCC(O)C1
InChIInChI=1S/C13H19NO3S/c15-11-3-1-2-9(6-11)7-14-8-10-4-5-18-12(10)13(16)17/h4-5,9,11,14-15H,1-3,6-8H2,(H,16,17)
InChIKeyOEEWXEKRYWWJON-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.09
Rot. Bonds5

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

3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 106137034) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID106137034
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sccc1CNCC1CCCC(O)C1
InChIInChI=1S/C13H19NO3S/c15-11-3-1-2-9(6-11)7-14-8-10-4-5-18-12(10)13(16)17/h4-5,9,11,14-15H,1-3,6-8H2,(H,16,17)
InChIKeyOEEWXEKRYWWJON-UHFFFAOYSA-N
XLogP2.09
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(cyclohexylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103237843
3-[[(5-thiophen-2-yl-1H-pyrazol-4-yl)methylamino]methyl]cyclohexan-1-ol
CID 103699966
3-[(3-hydroxycyclopentyl)methylsulfamoyl]thiophene-2-carboxylic acid
CID 106120509
3-(difluoromethylsulfanyl)-N-[(3-hydroxycyclohexyl)methyl]thiophene-2-carboxamide
CID 111459782
3-[(cyclohexylamino)methyl]thiophene-2-carboxylic acid
CID 103230831
3-[[(2-cyclopropylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103739382
3-[[(2,4-dichlorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699917
3-[[(2,3-difluorophenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699998
3-[[(2,4-dimethylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 103699981
3-[[(1-hydroxycycloheptyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 103253226
3-[(prop-2-enylamino)methyl]thiophene-2-carboxylic acid
CID 103230608
N-[(3-hydroxycyclohexyl)methyl]-2-phenylacetamide
CID 113241295

Frequently Asked Questions

What is the IUPAC name of 3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid (CID 106137034) is 3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1sccc1CNCC1CCCC(O)C1.
What is the InChIKey of 3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is OEEWXEKRYWWJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c15-11-3-1-2-9(6-11)7-14-8-10-4-5-18-12(10)13(16)17/h4-5,9,11,14-15H,1-3,6-8H2,(H,16,17).
What are the key properties of 3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid has a molecular weight of 269.37 g/mol, XLogP of 2.09, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106137034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).