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

C13H19NO3S — CID 106137091

IUPAC5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCC2CCC(O)CC2)s1
InChIInChI=1S/C13H19NO3S/c15-10-3-1-9(2-4-10)7-14-8-11-5-6-12(18-11)13(16)17/h5-6,9-10,14-15H,1-4,7-8H2,(H,16,17)
InChIKeyRKDWEAMUAPJGQG-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.09
Rot. Bonds5

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

5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid (PubChem CID 106137091) has the molecular formula C13H19NO3S and a molecular weight of 269.37 g/mol. Its IUPAC name is 5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
PubChem CID106137091
Molecular FormulaC13H19NO3S
Molecular Weight269.37 g/mol
Exact Mass269.11
IUPAC Name5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1ccc(CNCC2CCC(O)CC2)s1
InChIInChI=1S/C13H19NO3S/c15-10-3-1-9(2-4-10)7-14-8-11-5-6-12(18-11)13(16)17/h5-6,9-10,14-15H,1-4,7-8H2,(H,16,17)
InChIKeyRKDWEAMUAPJGQG-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

5-[(oxolan-3-ylmethylamino)methyl]thiophene-2-carboxylic acid
CID 103242542
4-[[(5-chlorothiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 79532810
5-[[[2-(oxan-4-yl)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110815
5-[(1-cyclopropylethylamino)methyl]thiophene-2-carboxylic acid
CID 103238535
5-[[(3-methoxy-3-oxopropyl)amino]methyl]thiophene-2-carboxylic acid
CID 103240357
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308
2-[5-[[(1-methylpiperidin-4-yl)methylamino]methyl]thiophen-2-yl]acetic acid
CID 82894801
5-[[[2-(cyclopropylmethoxy)benzoyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110752
4-[[[5-(hydroxymethyl)furan-2-yl]methylamino]methyl]cyclohexan-1-ol
CID 106126527
5-[[[2-(dimethylamino)-2-oxoethyl]amino]methyl]thiophene-2-carboxylic acid
CID 103237529
5-[[(1-methylcyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid
CID 114095055
5-[(2-piperidin-1-ylethylamino)methyl]thiophene-2-carboxylic acid
CID 103244365

Frequently Asked Questions

What is the IUPAC name of 5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid (CID 106137091) is 5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid is O=C(O)c1ccc(CNCC2CCC(O)CC2)s1.
What is the InChIKey of 5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
The InChIKey is RKDWEAMUAPJGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S/c15-10-3-1-9(2-4-10)7-14-8-11-5-6-12(18-11)13(16)17/h5-6,9-10,14-15H,1-4,7-8H2,(H,16,17).
What are the key properties of 5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid?
5-[[(4-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 5-[[(4-hydroxycyclohexyl)methylamino]methyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 106137091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).