1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone

C17H25NO — CID 102662502

IUPAC1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCCN2CCC(C)(C)C
InChIInChI=1S/C17H25NO/c1-13(19)14-7-8-16-15(12-14)6-5-10-18(16)11-9-17(2,3)4/h7-8,12H,5-6,9-11H2,1-4H3
InChIKeyMQLMYWNVRJSSKW-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.08
Rot. Bonds3

About 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone

1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone (PubChem CID 102662502) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
PubChem CID102662502
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC Name1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
SMILESCC(=O)c1ccc2c(c1)CCCN2CCC(C)(C)C
InChIInChI=1S/C17H25NO/c1-13(19)14-7-8-16-15(12-14)6-5-10-18(16)11-9-17(2,3)4/h7-8,12H,5-6,9-11H2,1-4H3
InChIKeyMQLMYWNVRJSSKW-UHFFFAOYSA-N
XLogP4.08
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(1-pent-3-ynyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 102662508
1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-amine
CID 54957573
1-[1-(2-chloroprop-2-enyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662516
1-[1-[2-(2-methylimidazol-1-yl)ethyl]-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662559
1-(1-butyl-2,3-dihydroindol-5-yl)ethanone
CID 102662303
1-[1-(oxan-4-ylmethyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662492
1-(1-ethyl-3,4-dihydro-2H-quinolin-6-yl)propan-1-one
CID 39104414
1-[1-[(5-chloro-1-methylimidazol-2-yl)methyl]-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662555
2,2-dimethyl-4-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butanoic acid
CID 65249302
1-[1-[(3-methyl-1,2-oxazol-5-yl)methyl]-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662518
1-[1-(pyridin-3-ylmethyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone
CID 102662618
1-(1-tert-butylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)ethanone
CID 102662224

Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone?
The IUPAC name of 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone (CID 102662502) is 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone.
What is the SMILES notation for 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone?
The canonical SMILES for 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone is CC(=O)c1ccc2c(c1)CCCN2CCC(C)(C)C.
What is the InChIKey of 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone?
The InChIKey is MQLMYWNVRJSSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13(19)14-7-8-16-15(12-14)6-5-10-18(16)11-9-17(2,3)4/h7-8,12H,5-6,9-11H2,1-4H3.
What are the key properties of 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone?
1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone has a molecular weight of 259.39 g/mol, XLogP of 4.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,3-dimethylbutyl)-3,4-dihydro-2H-quinolin-6-yl]ethanone is sourced from PubChem (CID 102662502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).