4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one

C16H23NO — CID 79416698

IUPAC4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Cc2ccccn2)C1
InChIInChI=1S/C16H23NO/c1-16(2,3)13-7-8-15(18)12(10-13)11-14-6-4-5-9-17-14/h4-6,9,12-13H,7-8,10-11H2,1-3H3
InChIKeyVXVONAJIHFNYFV-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.66
Rot. Bonds2

About 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one

4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one (PubChem CID 79416698) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one
PubChem CID79416698
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one
SMILESCC(C)(C)C1CCC(=O)C(Cc2ccccn2)C1
InChIInChI=1S/C16H23NO/c1-16(2,3)13-7-8-15(18)12(10-13)11-14-6-4-5-9-17-14/h4-6,9,12-13H,7-8,10-11H2,1-3H3
InChIKeyVXVONAJIHFNYFV-UHFFFAOYSA-N
XLogP3.66
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(2-bromophenyl)methyl]-4-tert-butylcyclohexan-1-one
CID 55186721
cis-(2S,4R)-4-tert-butyl-2-(hydroxymethyl)cyclohexan-1-one
CID 98617812
1,4-dimethyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 110252027
2-[[4-(2,2-dimethylpropyl)cyclohexyl]methyl]pyridine
CID 58318500
4-tert-butyl-2-(2-methylidenebutyl)cyclohexan-1-one
CID 66047404
2-(2-pyridin-2-ylethyl)cyclohexan-1-one
CID 12813906
(6S)-1-acetyl-4-methyl-6-(pyridin-2-ylmethyl)-1,4-diazepan-5-one
CID 92620963
4-tert-butyl-2-[2-(4-fluorophenyl)-2-oxoethyl]cyclohexan-1-one
CID 83290485
2-[[methyl(pyridin-2-ylmethyl)amino]methyl]cyclopentan-1-one
CID 62612535
4-tert-butyl-2-[[ethyl(methyl)amino]methyl]cyclohexan-1-one
CID 62612694
1-(4-tert-butylcyclohexyl)-2-pyridin-2-ylethanamine
CID 62718393
4-tert-butyl-N-(pyridin-2-ylmethyl)cycloheptan-1-amine
CID 65090954

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one (CID 79416698) is 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one is CC(C)(C)C1CCC(=O)C(Cc2ccccn2)C1.
What is the InChIKey of 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one?
The InChIKey is VXVONAJIHFNYFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-16(2,3)13-7-8-15(18)12(10-13)11-14-6-4-5-9-17-14/h4-6,9,12-13H,7-8,10-11H2,1-3H3.
What are the key properties of 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one?
4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-(pyridin-2-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 79416698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).