4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

C14H21NO3S — CID 106499611

IUPAC4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cscc1CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H21NO3S/c1-10-7-19-8-12(10)6-15-9-14(18)4-2-11(3-5-14)13(16)17/h7-8,11,15,18H,2-6,9H2,1H3,(H,16,17)
InChIKeyFGXGBGPRYAUQLY-UHFFFAOYSA-N
MW283.39 g/mol
LogP2.15
Rot. Bonds5

About 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499611) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106499611
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
SMILESCc1cscc1CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H21NO3S/c1-10-7-19-8-12(10)6-15-9-14(18)4-2-11(3-5-14)13(16)17/h7-8,11,15,18H,2-6,9H2,1H3,(H,16,17)
InChIKeyFGXGBGPRYAUQLY-UHFFFAOYSA-N
XLogP2.15
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(Thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 79531736
4-[(4-Methylthiophen-3-yl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 80241330
Ethyl 4-hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498446
4-Hydroxy-4-[[methyl(thiophen-3-ylmethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498447
4-[[Cyclopropyl(thiophen-3-ylmethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498542
4-[[(5-Bromothiophen-3-yl)methyl-methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498582
Ethyl 4-hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylate
CID 106499402
Ethyl 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylate
CID 106499610
4-[[(3-Ethylthiophen-2-yl)methylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499627
4-Hydroxy-4-[[(3-methylthiophen-2-yl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499635
4-Hydroxy-4-[(1-thiophen-3-ylethylamino)methyl]cyclohexane-1-carboxylic acid
CID 113841942
4-Hydroxy-4-[(thiophen-3-ylmethylamino)methyl]cyclohexane-1-carboxylic acid
CID 113841944

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid (CID 106499611) is 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is Cc1cscc1CNCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is FGXGBGPRYAUQLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-10-7-19-8-12(10)6-15-9-14(18)4-2-11(3-5-14)13(16)17/h7-8,11,15,18H,2-6,9H2,1H3,(H,16,17).
What are the key properties of 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 283.39 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[(4-methylthiophen-3-yl)methylamino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).