1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one

C17H19NO — CID 105081292

IUPAC1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
SMILESCc1cc(C)cc(CC(=O)CCc2cccnc2)c1
InChIInChI=1S/C17H19NO/c1-13-8-14(2)10-16(9-13)11-17(19)6-5-15-4-3-7-18-12-15/h3-4,7-10,12H,5-6,11H2,1-2H3
InChIKeyGUNWZUDPRFYKDQ-UHFFFAOYSA-N
MW253.34 g/mol
LogP3.44
Rot. Bonds5

About 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one

1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one (PubChem CID 105081292) has the molecular formula C17H19NO and a molecular weight of 253.34 g/mol. Its IUPAC name is 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one.

Molecular Properties

Compound Name1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
PubChem CID105081292
Molecular FormulaC17H19NO
Molecular Weight253.34 g/mol
Exact Mass253.15
IUPAC Name1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one
SMILESCc1cc(C)cc(CC(=O)CCc2cccnc2)c1
InChIInChI=1S/C17H19NO/c1-13-8-14(2)10-16(9-13)11-17(19)6-5-15-4-3-7-18-12-15/h3-4,7-10,12H,5-6,11H2,1-2H3
InChIKeyGUNWZUDPRFYKDQ-UHFFFAOYSA-N
XLogP3.44
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.34
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-pyridin-3-yl-4-pyridin-4-ylbutan-2-one
CID 105127753
4-(3-aminophenyl)-1-pyridin-3-ylbutan-2-one
CID 116603391
4-pyridin-3-yl-1-[3-(trifluoromethyl)phenyl]butan-2-one
CID 105086241
6-methyl-1-pyridin-3-ylheptane-3,5-dione
CID 159181392
1-amino-4-pyridin-3-ylbutan-2-one
CID 82414894
1-(3-chloro-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 103042840
1-(3-bromo-4-fluorophenyl)-4-pyridin-3-ylbutan-2-one
CID 105083823
5,5-dimethyl-1-pyridin-3-ylhexan-3-one
CID 58286829
4-(4-aminophenyl)-1-(3,5-dimethylphenyl)butan-2-one
CID 116605365
1-[4-[2-(4-tert-butylphenyl)acetyl]phenyl]-4-pyridin-3-ylbutan-2-one
CID 159913920
N-[4-(2-oxo-4-pyridin-3-ylbutyl)phenyl]methanesulfonamide
CID 158830011
1-(5-methyl-3-pyridinyl)-3-pyridin-3-ylpropan-1-one
CID 105122781

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one?
The IUPAC name of 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one (CID 105081292) is 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one.
What is the SMILES notation for 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one?
The canonical SMILES for 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one is Cc1cc(C)cc(CC(=O)CCc2cccnc2)c1.
What is the InChIKey of 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one?
The InChIKey is GUNWZUDPRFYKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO/c1-13-8-14(2)10-16(9-13)11-17(19)6-5-15-4-3-7-18-12-15/h3-4,7-10,12H,5-6,11H2,1-2H3.
What are the key properties of 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one?
1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one has a molecular weight of 253.34 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethylphenyl)-4-pyridin-3-ylbutan-2-one is sourced from PubChem (CID 105081292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).