4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid

C14H27NO4 — CID 106149108

IUPAC4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(CCO)CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H27NO4/c1-13(2,7-8-16)9-15-10-14(19)5-3-11(4-6-14)12(17)18/h11,15-16,19H,3-10H2,1-2H3,(H,17,18)
InChIKeyKCDRRPCJVIDVLM-UHFFFAOYSA-N
MW273.37 g/mol
LogP0.99
Rot. Bonds7

About 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106149108) has the molecular formula C14H27NO4 and a molecular weight of 273.37 g/mol. Its IUPAC name is 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106149108
Molecular FormulaC14H27NO4
Molecular Weight273.37 g/mol
Exact Mass273.19
IUPAC Name4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)(CCO)CNCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H27NO4/c1-13(2,7-8-16)9-15-10-14(19)5-3-11(4-6-14)12(17)18/h11,15-16,19H,3-10H2,1-2H3,(H,17,18)
InChIKeyKCDRRPCJVIDVLM-UHFFFAOYSA-N
XLogP0.99
TPSA89.79 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 50.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[(2,2-dimethylheptylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499621
1-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclopentan-1-ol
CID 106146862
4-hydroxy-4-(propylaminomethyl)cyclohexane-1-carboxylic acid
CID 105468801
4-hydroxy-4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106190822
4-hydroxy-4-[[[3-(methylamino)-3-oxopropyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499287
4-[[(4-amino-4-oxobutyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499157
ethyl 4-[[(2-ethoxy-2-methylpropyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106499888
4-hydroxy-4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]cyclohexane-1-carboxylic acid
CID 106036376
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-hydroxy-4-[[[2-(2-methylpropylamino)-2-oxoethyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 106499741
4-hydroxy-4-[[2-[methyl(propan-2-yl)amino]ethylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499376
4-hydroxy-4-[[(3-methylphenyl)methylamino]methyl]cyclohexane-1-carboxylic acid
CID 106499162

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 106149108) is 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)(CCO)CNCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is KCDRRPCJVIDVLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO4/c1-13(2,7-8-16)9-15-10-14(19)5-3-11(4-6-14)12(17)18/h11,15-16,19H,3-10H2,1-2H3,(H,17,18).
What are the key properties of 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 273.37 g/mol, XLogP of 0.99, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[(4-hydroxy-2,2-dimethylbutyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106149108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).