3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid

C15H21NO2 — CID 79425636

IUPAC3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(CCc2ccncc2)(C(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-12-3-2-7-15(11-12,14(17)18)8-4-13-5-9-16-10-6-13/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,17,18)
InChIKeyOMVXVBAQSPOLFY-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.30
Rot. Bonds4

About 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid

3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid (PubChem CID 79425636) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
PubChem CID79425636
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid
SMILESCC1CCCC(CCc2ccncc2)(C(=O)O)C1
InChIInChI=1S/C15H21NO2/c1-12-3-2-7-15(11-12,14(17)18)8-4-13-5-9-16-10-6-13/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,17,18)
InChIKeyOMVXVBAQSPOLFY-UHFFFAOYSA-N
XLogP3.30
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
1-[(4-bromophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65392622
1-[(3,4-dichlorophenyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 65394071
1-(3,3-dimethylbutyl)-3-methylcyclohexane-1-carboxylic acid
CID 65393866
1-(1-amino-3-methylcyclohexyl)-2-pyridin-4-ylethanone
CID 116579429
N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-pyridin-4-ylethanesulfonamide
CID 62525659
1-(2-cyclohexylethyl)-3-methylcyclohexane-1-carboxylic acid
CID 114193199
1-[(2-pyridin-4-ylethylamino)methyl]cyclobutane-1-carboxylic acid
CID 115246621
1-[[methyl(2-pyridin-4-ylethyl)amino]methyl]cyclopentane-1-carboxylic acid
CID 62271764
3-methyl-1-(naphthalen-1-ylmethyl)cyclohexane-1-carboxylic acid
CID 65393655
1-[2-(3-methoxypropoxy)ethyl]-3-methylcyclohexane-1-carboxylic acid
CID 103184870
1-[(1-hydroxycyclohexyl)methyl]-3-methylcyclohexane-1-carboxylic acid
CID 79426055

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid (CID 79425636) is 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid is CC1CCCC(CCc2ccncc2)(C(=O)O)C1.
What is the InChIKey of 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid?
The InChIKey is OMVXVBAQSPOLFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12-3-2-7-15(11-12,14(17)18)8-4-13-5-9-16-10-6-13/h5-6,9-10,12H,2-4,7-8,11H2,1H3,(H,17,18).
What are the key properties of 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid?
3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid has a molecular weight of 247.34 g/mol, XLogP of 3.30, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-(2-pyridin-4-ylethyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 79425636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).