2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one

C16H23NO — CID 102877341

IUPAC2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCc1cncc(CC2CC(C(C)C)CCC2=O)c1
InChIInChI=1S/C16H23NO/c1-11(2)14-4-5-16(18)15(8-14)7-13-6-12(3)9-17-10-13/h6,9-11,14-15H,4-5,7-8H2,1-3H3
InChIKeyUREHFKAMZXWIGT-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.57
Rot. Bonds3

About 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one

2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one (PubChem CID 102877341) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one.

Molecular Properties

Compound Name2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one
PubChem CID102877341
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one
SMILESCc1cncc(CC2CC(C(C)C)CCC2=O)c1
InChIInChI=1S/C16H23NO/c1-11(2)14-4-5-16(18)15(8-14)7-13-6-12(3)9-17-10-13/h6,9-11,14-15H,4-5,7-8H2,1-3H3
InChIKeyUREHFKAMZXWIGT-UHFFFAOYSA-N
XLogP3.57
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(1-methyltriazol-4-yl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 107044535
2-[(2,5-dichlorophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 65316836
4-propan-2-yl-2-[(1-propan-2-ylpyrazol-3-yl)methyl]cyclohexan-1-one
CID 64773293
2-[(E)-3-chloroprop-2-enyl]-4-propan-2-ylcyclohexan-1-one
CID 107900844
2-(naphthalen-1-ylmethyl)-4-propan-2-ylcyclohexan-1-one
CID 63400278
2-[(6-methoxy-2-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 79417074
2-[(5-bromo-2-methoxyphenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 63399847
2-[(N-ethyl-4-methylanilino)methyl]-4-propan-2-ylcyclohexan-1-one
CID 63483008
2-(3,3-dimethylbutyl)-4-propan-2-ylcyclohexan-1-one
CID 63399886
2-[(5-chloro-2-nitrophenyl)methyl]-4-propan-2-ylcyclohexan-1-one
CID 79556325
2-(oxan-4-ylmethyl)-4-propan-2-ylcyclohexan-1-one
CID 62740751
2-[(5-bromo-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-amine
CID 104800079

Frequently Asked Questions

What is the IUPAC name of 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one?
The IUPAC name of 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one (CID 102877341) is 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one.
What is the SMILES notation for 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one?
The canonical SMILES for 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one is Cc1cncc(CC2CC(C(C)C)CCC2=O)c1.
What is the InChIKey of 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one?
The InChIKey is UREHFKAMZXWIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c1-11(2)14-4-5-16(18)15(8-14)7-13-6-12(3)9-17-10-13/h6,9-11,14-15H,4-5,7-8H2,1-3H3.
What are the key properties of 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one?
2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one has a molecular weight of 245.37 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-3-pyridinyl)methyl]-4-propan-2-ylcyclohexan-1-one is sourced from PubChem (CID 102877341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).