4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid

C17H31NO3 — CID 106499699

IUPAC4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCCC1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C17H31NO3/c1-12(2)14-5-3-4-6-15(14)18-11-17(21)9-7-13(8-10-17)16(19)20/h12-15,18,21H,3-11H2,1-2H3,(H,19,20)
InChIKeyDAHBHEJSQBSTAQ-UHFFFAOYSA-N
MW297.44 g/mol
LogP2.80
Rot. Bonds5

About 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid

4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid (PubChem CID 106499699) has the molecular formula C17H31NO3 and a molecular weight of 297.44 g/mol. Its IUPAC name is 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
PubChem CID106499699
Molecular FormulaC17H31NO3
Molecular Weight297.44 g/mol
Exact Mass297.23
IUPAC Name4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid
SMILESCC(C)C1CCCCC1NCC1(O)CCC(C(=O)O)CC1
InChIInChI=1S/C17H31NO3/c1-12(2)14-5-3-4-6-15(14)18-11-17(21)9-7-13(8-10-17)16(19)20/h12-15,18,21H,3-11H2,1-2H3,(H,19,20)
InChIKeyDAHBHEJSQBSTAQ-UHFFFAOYSA-N
XLogP2.80
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.44
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

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Related Compounds

1-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclopentan-1-ol
CID 81345241
4-hydroxy-4-[[(2-methylcycloheptyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 106499521
4-[[(2-ethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499307
4-hydroxy-4-[(3-methylbutan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106498919
4-[[(2,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499440
4-[[(2,2-dimethylcyclopentyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499567
4-[[(3,4-dimethylcyclohexyl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499476
4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499037
4-[[(2,6-dimethylpiperidin-1-yl)amino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499674
4-hydroxy-4-[(1-pyrrolidin-1-ylpropan-2-ylamino)methyl]cyclohexane-1-carboxylic acid
CID 106499295
4-hydroxy-4-[[(3-methoxycyclopentyl)amino]methyl]cyclohexane-1-carboxylic acid
CID 114118153
4-[[1-(dimethylamino)propan-2-ylamino]methyl]-4-hydroxycyclohexane-1-carboxylic acid
CID 106499668

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid (CID 106499699) is 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid is CC(C)C1CCCCC1NCC1(O)CCC(C(=O)O)CC1.
What is the InChIKey of 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid?
The InChIKey is DAHBHEJSQBSTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO3/c1-12(2)14-5-3-4-6-15(14)18-11-17(21)9-7-13(8-10-17)16(19)20/h12-15,18,21H,3-11H2,1-2H3,(H,19,20).
What are the key properties of 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid?
4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid has a molecular weight of 297.44 g/mol, XLogP of 2.80, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-4-[[(2-propan-2-ylcyclohexyl)amino]methyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106499699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).