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

C16H22BrNO — CID 82255035

IUPAC1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(CC(Br)C(C)C)ccc21
InChIInChI=1S/C16H22BrNO/c1-11(2)15(17)10-13-6-7-16-14(9-13)5-4-8-18(16)12(3)19/h6-7,9,11,15H,4-5,8,10H2,1-3H3
InChIKeyMJLYRIQVWHJAEK-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.95
Rot. Bonds3

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

1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (PubChem CID 82255035) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.

Molecular Properties

Compound Name1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
PubChem CID82255035
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
SMILESCC(=O)N1CCCc2cc(CC(Br)C(C)C)ccc21
InChIInChI=1S/C16H22BrNO/c1-11(2)15(17)10-13-6-7-16-14(9-13)5-4-8-18(16)12(3)19/h6-7,9,11,15H,4-5,8,10H2,1-3H3
InChIKeyMJLYRIQVWHJAEK-UHFFFAOYSA-N
XLogP3.95
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[6-(hydroxymethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 21254818
1-[6-[2-(propan-2-ylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82262503
1-[6-(2-bromoethyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82254868
1-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)-2-bromobutan-1-one
CID 82136334
1-[6-[2-(propylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82262345
2-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)acetic acid
CID 20618502
1-[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 91584426
1-[5-(2-amino-4-methylpentyl)-2,3-dihydroindol-1-yl]ethanone
CID 82255283
1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 82259523
1-[5-[2-(cyclopentylamino)propyl]-2,3-dihydroindol-1-yl]ethanone
CID 82262657
2-[4-(1-acetyl-3,4-dihydro-2H-quinolin-6-yl)phenyl]acetic acid
CID 129145060
1-[6-(2-fluoropropylamino)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 71698231

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The IUPAC name of 1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone (CID 82255035) is 1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone.
What is the SMILES notation for 1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The canonical SMILES for 1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is CC(=O)N1CCCc2cc(CC(Br)C(C)C)ccc21.
What is the InChIKey of 1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
The InChIKey is MJLYRIQVWHJAEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-11(2)15(17)10-13-6-7-16-14(9-13)5-4-8-18(16)12(3)19/h6-7,9,11,15H,4-5,8,10H2,1-3H3.
What are the key properties of 1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone?
1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone has a molecular weight of 324.26 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone is sourced from PubChem (CID 82255035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).