3,3-dimethyl-1-quinolin-3-ylbutan-1-one

C15H17NO — CID 63892352

IUPAC3,3-dimethyl-1-quinolin-3-ylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C15H17NO/c1-15(2,3)9-14(17)12-8-11-6-4-5-7-13(11)16-10-12/h4-8,10H,9H2,1-3H3
InChIKeyQQGZNCSYEZINAC-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.85
Rot. Bonds2

About 3,3-dimethyl-1-quinolin-3-ylbutan-1-one

3,3-dimethyl-1-quinolin-3-ylbutan-1-one (PubChem CID 63892352) has the molecular formula C15H17NO and a molecular weight of 227.31 g/mol. Its IUPAC name is 3,3-dimethyl-1-quinolin-3-ylbutan-1-one.

Molecular Properties

Compound Name3,3-dimethyl-1-quinolin-3-ylbutan-1-one
PubChem CID63892352
Molecular FormulaC15H17NO
Molecular Weight227.31 g/mol
Exact Mass227.13
IUPAC Name3,3-dimethyl-1-quinolin-3-ylbutan-1-one
SMILESCC(C)(C)CC(=O)c1cnc2ccccc2c1
InChIInChI=1S/C15H17NO/c1-15(2,3)9-14(17)12-8-11-6-4-5-7-13(11)16-10-12/h4-8,10H,9H2,1-3H3
InChIKeyQQGZNCSYEZINAC-UHFFFAOYSA-N
XLogP3.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-hydroxy-2-methyl-1-quinolin-3-ylpropan-1-one
CID 103446227
1-quinolin-3-yloctan-1-one
CID 114963108
ethyl 3-oxo-3-quinolin-3-ylpropanoate
CID 22925293
carbonyl dichloride;quinoline-3-carboxylic acid
CID 175289113
quinoline-3-carboxylate
CID 4608508
2-pyridin-4-yl-1-quinolin-3-ylethanone
CID 62551225
2-amino-2-methyl-1-quinolin-3-ylpentan-1-one
CID 116556948
2,2-dimethyl-1-quinolin-3-ylpropane-1-thione
CID 134309815
quinoline-3-carboxamide;hydrofluoride
CID 174911514
3-piperidin-4-yl-1-quinolin-3-ylpropan-1-one
CID 116563315
3-(3-methylphenyl)-1-quinolin-3-ylpropan-1-one
CID 105081061
2-(3,5-dichloro-4-hydroxyphenyl)-1-quinolin-3-ylethanone
CID 66716474

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-quinolin-3-ylbutan-1-one?
The IUPAC name of 3,3-dimethyl-1-quinolin-3-ylbutan-1-one (CID 63892352) is 3,3-dimethyl-1-quinolin-3-ylbutan-1-one.
What is the SMILES notation for 3,3-dimethyl-1-quinolin-3-ylbutan-1-one?
The canonical SMILES for 3,3-dimethyl-1-quinolin-3-ylbutan-1-one is CC(C)(C)CC(=O)c1cnc2ccccc2c1.
What is the InChIKey of 3,3-dimethyl-1-quinolin-3-ylbutan-1-one?
The InChIKey is QQGZNCSYEZINAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO/c1-15(2,3)9-14(17)12-8-11-6-4-5-7-13(11)16-10-12/h4-8,10H,9H2,1-3H3.
What are the key properties of 3,3-dimethyl-1-quinolin-3-ylbutan-1-one?
3,3-dimethyl-1-quinolin-3-ylbutan-1-one has a molecular weight of 227.31 g/mol, XLogP of 3.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-quinolin-3-ylbutan-1-one is sourced from PubChem (CID 63892352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).