4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid

C14H21NO3S — CID 102632714

IUPAC4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)C1CCCCC1O
InChIInChI=1S/C14H21NO3S/c1-9-10(7-13(19-9)14(17)18)8-15(2)11-5-3-4-6-12(11)16/h7,11-12,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyDLAPNEUUVUQZLP-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.49
Rot. Bonds4

About 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid

4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid (PubChem CID 102632714) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
PubChem CID102632714
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1CN(C)C1CCCCC1O
InChIInChI=1S/C14H21NO3S/c1-9-10(7-13(19-9)14(17)18)8-15(2)11-5-3-4-6-12(11)16/h7,11-12,16H,3-6,8H2,1-2H3,(H,17,18)
InChIKeyDLAPNEUUVUQZLP-UHFFFAOYSA-N
XLogP2.49
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid with MolForge

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Related Compounds

4-[[[2-(dimethylamino)-2-oxoethyl]-methylamino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80731576
methyl 2-[[(2-hydroxycyclohexyl)-methylamino]methyl]benzoate
CID 102632732
5-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]thiophene-2-carboxylic acid
CID 80727342
4-[[cyclopropyl(thiophen-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80730218
trans-(1S,2S)-2-[methyl-[(2-methylfuran-3-yl)methyl]amino]cyclohexan-1-ol
CID 102731964
2-[methyl-[(2-methylfuran-3-yl)methyl]amino]cyclohexan-1-ol
CID 61426304
4-[[cyclopropyl(furan-2-ylmethyl)amino]methyl]-5-methylthiophene-2-carboxylic acid
CID 80728224
5-methyl-4-[[methyl(2-methylsulfonylethyl)amino]methyl]thiophene-2-carboxylic acid
CID 80728415
5-methyl-4-[[methyl-(1-methylpiperidin-4-yl)amino]methyl]thiophene-2-carbohydrazide
CID 80733545
4-[(1-cyclohexylethylamino)methyl]-5-methylthiophene-2-carboxylic acid
CID 103249963
4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)-5-methylthiophene-2-carboxylic acid
CID 80730721
trans-(1R,2R)-2-[methyl-[(2-methylphenyl)methyl]amino]cyclopentan-1-ol
CID 102734447

Frequently Asked Questions

What is the IUPAC name of 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The IUPAC name of 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid (CID 102632714) is 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid.
What is the SMILES notation for 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The canonical SMILES for 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1CN(C)C1CCCCC1O.
What is the InChIKey of 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
The InChIKey is DLAPNEUUVUQZLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9-10(7-13(19-9)14(17)18)8-15(2)11-5-3-4-6-12(11)16/h7,11-12,16H,3-6,8H2,1-2H3,(H,17,18).
What are the key properties of 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid?
4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2-hydroxycyclohexyl)-methylamino]methyl]-5-methylthiophene-2-carboxylic acid is sourced from PubChem (CID 102632714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).