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

C22H32BrNO — CID 82259604

IUPAC1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one
SMILESCC(C)(Br)Cc1ccc2c(c1)CCCN2C(=O)CCC1CCCCC1
InChIInChI=1S/C22H32BrNO/c1-22(2,23)16-18-10-12-20-19(15-18)9-6-14-24(20)21(25)13-11-17-7-4-3-5-8-17/h10,12,15,17H,3-9,11,13-14,16H2,1-2H3
InChIKeyVCTOWUCRQJQWRT-UHFFFAOYSA-N
MW406.41 g/mol
LogP6.04
Rot. Bonds5

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

1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one (PubChem CID 82259604) has the molecular formula C22H32BrNO and a molecular weight of 406.41 g/mol. Its IUPAC name is 1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one.

Molecular Properties

Compound Name1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one
PubChem CID82259604
Molecular FormulaC22H32BrNO
Molecular Weight406.41 g/mol
Exact Mass405.17
IUPAC Name1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one
SMILESCC(C)(Br)Cc1ccc2c(c1)CCCN2C(=O)CCC1CCCCC1
InChIInChI=1S/C22H32BrNO/c1-22(2,23)16-18-10-12-20-19(15-18)9-6-14-24(20)21(25)13-11-17-7-4-3-5-8-17/h10,12,15,17H,3-9,11,13-14,16H2,1-2H3
InChIKeyVCTOWUCRQJQWRT-UHFFFAOYSA-N
XLogP6.04
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.41
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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

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Related Compounds

1-[5-(2-bromo-2-methylpropyl)-2,3-dihydroindol-1-yl]pentan-1-one
CID 82259566
3-cyclohexyl-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
CID 2300886
1-[5-(2-amino-4-methylpentyl)-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one
CID 82259940
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)-3-piperidin-2-ylpropan-1-one
CID 62211207
1-[6-(2,2-dimethylpropyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 91584426
1-(6-amino-3,4-dihydro-2H-quinolin-1-yl)-2-cyclobutylethanone
CID 103161499
3-cyclopentyl-1-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]propan-1-one
CID 18270362
1-[6-(4-aminobutyl)-3,4-dihydro-2H-quinolin-1-yl]butan-1-one
CID 82260070
1-[6-(2-bromo-2-methylpropanoyl)-3,4-dihydro-2H-quinolin-1-yl]pentan-1-one
CID 82258964
1-(6-methyl-3,4-dihydro-2H-quinolin-1-yl)pentan-1-one
CID 78776221
1-[6-(piperidin-4-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 82260237
1-(5-amino-2,3-dihydroindol-1-yl)-2-cyclohexylethanone
CID 28776940

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one?
The IUPAC name of 1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one (CID 82259604) is 1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one.
What is the SMILES notation for 1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one?
The canonical SMILES for 1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one is CC(C)(Br)Cc1ccc2c(c1)CCCN2C(=O)CCC1CCCCC1.
What is the InChIKey of 1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one?
The InChIKey is VCTOWUCRQJQWRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32BrNO/c1-22(2,23)16-18-10-12-20-19(15-18)9-6-14-24(20)21(25)13-11-17-7-4-3-5-8-17/h10,12,15,17H,3-9,11,13-14,16H2,1-2H3.
What are the key properties of 1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one?
1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one has a molecular weight of 406.41 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2-bromo-2-methylpropyl)-3,4-dihydro-2H-quinolin-1-yl]-3-cyclohexylpropan-1-one is sourced from PubChem (CID 82259604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).