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

C17H22BrNO2 — CID 82258965

IUPAC2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCc2cc(C(=O)C(C)(C)Br)ccc21
InChIInChI=1S/C17H22BrNO2/c1-11(2)16(21)19-9-5-6-12-10-13(7-8-14(12)19)15(20)17(3,4)18/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyDWJDVLQOEHGHSP-UHFFFAOYSA-N
MW352.27 g/mol
LogP3.98
Rot. Bonds3

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

2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one (PubChem CID 82258965) has the molecular formula C17H22BrNO2 and a molecular weight of 352.27 g/mol. Its IUPAC name is 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one.

Molecular Properties

Compound Name2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
PubChem CID82258965
Molecular FormulaC17H22BrNO2
Molecular Weight352.27 g/mol
Exact Mass351.08
IUPAC Name2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one
SMILESCC(C)C(=O)N1CCCc2cc(C(=O)C(C)(C)Br)ccc21
InChIInChI=1S/C17H22BrNO2/c1-11(2)16(21)19-9-5-6-12-10-13(7-8-14(12)19)15(20)17(3,4)18/h7-8,10-11H,5-6,9H2,1-4H3
InChIKeyDWJDVLQOEHGHSP-UHFFFAOYSA-N
XLogP3.98
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.27
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]-2-ethylbutan-1-one
CID 82258967
2-bromo-1-[1-(cyclopropanecarbonyl)-3,4-dihydro-2H-quinolin-6-yl]-2-methylpropan-1-one
CID 82258968
1-[6-(2-chloroacetyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 28803858
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
CID 82258964
1-[2-(methylamino)propanoyl]-3,4-dihydro-2H-quinoline-6-carboxylic acid
CID 62638451
2-bromo-3-methyl-1-[1-(2-methylpropanoyl)-2,3-dihydroindol-5-yl]butan-1-one
CID 82258865
methyl 1-(2-methylpropanoyl)-2,3-dihydroindole-5-carboxylate
CID 86917334
1-[6-(2-amino-1-hydroxypropyl)-3,4-dihydro-2H-quinolin-1-yl]-2-methylpropan-1-one
CID 82341205
N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 7656757
1-[5-(2-chloroacetyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 28803845
3,4-dichloro-N-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]benzamide
CID 7498736
1-[5-(2-bromo-2-methylpropanoyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82258935

Frequently Asked Questions

What is the IUPAC name of 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one?
The IUPAC name of 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one (CID 82258965) is 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one.
What is the SMILES notation for 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one?
The canonical SMILES for 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one is CC(C)C(=O)N1CCCc2cc(C(=O)C(C)(C)Br)ccc21.
What is the InChIKey of 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one?
The InChIKey is DWJDVLQOEHGHSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO2/c1-11(2)16(21)19-9-5-6-12-10-13(7-8-14(12)19)15(20)17(3,4)18/h7-8,10-11H,5-6,9H2,1-4H3.
What are the key properties of 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one?
2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one has a molecular weight of 352.27 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-2-methyl-1-[1-(2-methylpropanoyl)-3,4-dihydro-2H-quinolin-6-yl]propan-1-one is sourced from PubChem (CID 82258965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).