4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

C14H27NO3S — CID 106498837

IUPAC4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(CSC)N(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H27NO3S/c1-4-12(9-19-3)15(2)10-14(18)7-5-11(6-8-14)13(16)17/h11-12,18H,4-10H2,1-3H3,(H,16,17)
InChIKeyGARITTOWRLQHCE-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.07
Rot. Bonds7

About 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106498837) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106498837
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Name4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(CSC)N(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H27NO3S/c1-4-12(9-19-3)15(2)10-14(18)7-5-11(6-8-14)13(16)17/h11-12,18H,4-10H2,1-3H3,(H,16,17)
InChIKeyGARITTOWRLQHCE-UHFFFAOYSA-N
XLogP2.07
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

4-[(Dimethylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 105453591
4-[[(2-Ethyl-2-methylsulfanylbutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 105821781
4-Hydroxy-4-[[(1-methylsulfanylcyclobutyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 105821918
4-Hydroxy-4-[[(1-methylsulfanylcyclopentyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 105822032
4-Hydroxy-4-[[(1-methylsulfanylcyclohexyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 105822153
4-[[(2-Ethylsulfanylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 105862799
4-Hydroxy-4-[[(3-methylsulfanylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 105878570
4-Hydroxy-4-[[(2-methylsulfanylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 105878713
4-Hydroxy-4-[[(4-methylsulfanylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 105878802
4-Hydroxy-4-[[(3-methylsulfanylcyclopentyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 105878914
4-[[(3-Ethylsulfanylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 105879012
4-Hydroxy-4-[(6-methylsulfanylhexylamino)methyl]cyclohexane-1-carboxylic acid
CID 105898465

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 106498837) is 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is CCC(CSC)N(C)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is GARITTOWRLQHCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-4-12(9-19-3)15(2)10-14(18)7-5-11(6-8-14)13(16)17/h11-12,18H,4-10H2,1-3H3,(H,16,17).
What are the key properties of 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 289.44 g/mol, XLogP of 2.07, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[methyl(1-methylsulfanylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).