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

C14H27NO3 — CID 106498735

IUPAC4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)N(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H27NO3/c1-5-13(2,3)15(4)10-14(18)8-6-11(7-9-14)12(16)17/h11,18H,5-10H2,1-4H3,(H,16,17)
InChIKeyCQBADBPWLPHNNK-UHFFFAOYSA-N
MW257.37 g/mol
LogP2.11
Rot. Bonds5

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

4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106498735) has the molecular formula C14H27NO3 and a molecular weight of 257.37 g/mol. Its IUPAC name is 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106498735
Molecular FormulaC14H27NO3
Molecular Weight257.37 g/mol
Exact Mass257.20
IUPAC Name4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCCC(C)(C)N(C)CC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C14H27NO3/c1-5-13(2,3)15(4)10-14(18)8-6-11(7-9-14)12(16)17/h11,18H,5-10H2,1-4H3,(H,16,17)
InChIKeyCQBADBPWLPHNNK-UHFFFAOYSA-N
XLogP2.11
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.37
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

Ethyl 4-hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498479
4-Hydroxy-4-[[methyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498480
Ethyl 4-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylate
CID 106498641
4-[[Cyclopropyl(2,2,2-trifluoroethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498646
4-Hydroxy-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498647
4-Hydroxy-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498648
4-Hydroxy-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 106498758
Ethyl 4-hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylate
CID 106498759
4-Hydroxy-4-[[methyl(3,3,3-trifluoropropyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106498760
4-Hydroxy-4-[[3-(trifluoromethyl)piperidin-1-yl]methyl]cyclohexane-1-carboxylic acid
CID 106498761
4-[[2,2-Difluoroethyl(methyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106498860
4-[[2,2-Difluoroethyl(2-hydroxyethyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 107480841

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid (CID 106498735) is 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is CCC(C)(C)N(C)CC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is CQBADBPWLPHNNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3/c1-5-13(2,3)15(4)10-14(18)8-6-11(7-9-14)12(16)17/h11,18H,5-10H2,1-4H3,(H,16,17).
What are the key properties of 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 257.37 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[methyl(2-methylbutan-2-yl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106498735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).