1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one

C19H26BrNO2 — CID 82258967

IUPAC1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCCc2cc(C(=O)C(C)(C)Br)ccc21
InChIInChI=1S/C19H26BrNO2/c1-5-13(6-2)18(23)21-11-7-8-14-12-15(9-10-16(14)21)17(22)19(3,4)20/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyICAPNGHDCURPPK-UHFFFAOYSA-N
MW380.33 g/mol
LogP4.76
Rot. Bonds5

About 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one

1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one (PubChem CID 82258967) has the molecular formula C19H26BrNO2 and a molecular weight of 380.33 g/mol. Its IUPAC name is 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one.

Molecular Properties

Compound Name1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
PubChem CID82258967
Molecular FormulaC19H26BrNO2
Molecular Weight380.33 g/mol
Exact Mass379.11
IUPAC Name1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
SMILESCCC(CC)C(=O)N1CCCc2cc(C(=O)C(C)(C)Br)ccc21
InChIInChI=1S/C19H26BrNO2/c1-5-13(6-2)18(23)21-11-7-8-14-12-15(9-10-16(14)21)17(22)19(3,4)20/h9-10,12-13H,5-8,11H2,1-4H3
InChIKeyICAPNGHDCURPPK-UHFFFAOYSA-N
XLogP4.76
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.33
LogP ≤ 54.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
CID 82258965
2-ethyl-1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-1-one
CID 112762126
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
CID 82258964
2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one
CID 82258968
1-[5-(2-bromobutanoyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82258729
1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82258935
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
CID 82136334
1-(2-aminopentanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157588
1-[5-(2-chloroethyl)-2,3-dihydroindol-1-yl]-2-ethylbutan-1-one
CID 82260508
1-[6-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 28803858
1-(2-aminohexanoyl)-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 61157599
1-[2-(methylamino)propanoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 62638451

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one?
The IUPAC name of 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one (CID 82258967) is 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one.
What is the SMILES notation for 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one?
The canonical SMILES for 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one is CCC(CC)C(=O)N1CCCc2cc(C(=O)C(C)(C)Br)ccc21.
What is the InChIKey of 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one?
The InChIKey is ICAPNGHDCURPPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrNO2/c1-5-13(6-2)18(23)21-11-7-8-14-12-15(9-10-16(14)21)17(22)19(3,4)20/h9-10,12-13H,5-8,11H2,1-4H3.
What are the key properties of 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one?
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one has a molecular weight of 380.33 g/mol, XLogP of 4.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one is sourced from PubChem (CID 82258967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).