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

C18H26BrNO — CID 82259523

IUPAC1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCc2cc(CC(Br)CC(C)C)ccc21
InChIInChI=1S/C18H26BrNO/c1-4-18(21)20-9-5-6-15-11-14(7-8-17(15)20)12-16(19)10-13(2)3/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3
InChIKeySZMSGWJRFKPOBO-UHFFFAOYSA-N
MW352.32 g/mol
LogP4.73
Rot. Bonds5

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

1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (PubChem CID 82259523) has the molecular formula C18H26BrNO and a molecular weight of 352.32 g/mol. Its IUPAC name is 1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
PubChem CID82259523
Molecular FormulaC18H26BrNO
Molecular Weight352.32 g/mol
Exact Mass351.12
IUPAC Name1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
SMILESCCC(=O)N1CCCc2cc(CC(Br)CC(C)C)ccc21
InChIInChI=1S/C18H26BrNO/c1-4-18(21)20-9-5-6-15-11-14(7-8-17(15)20)12-16(19)10-13(2)3/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3
InChIKeySZMSGWJRFKPOBO-UHFFFAOYSA-N
XLogP4.73
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.32
LogP ≤ 54.73
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

[5-(2-bromo-4-methylpentyl)-2,3-dihydroindol-1-yl]-(4-butylcyclohexyl)methanone
CID 82259504
1-[6-(2-bromo-3-methylbutyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82255035
1-[5-(2-bromobutyl)-2,3-dihydroindol-1-yl]-2-methylpropan-1-one
CID 82259297
N-(1-propanoyl-3,4-dihydro-2H-quinolin-6-yl)propane-2-sulfonamide
CID 16834785
3-methyl-N-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]butanamide
CID 53093588
1-[(1-propanoyl-2,3-dihydroindol-5-yl)methyl]-3-propan-2-ylurea
CID 53090025
1-[6-(piperidin-4-ylmethyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one
CID 82260237
[6-(2-bromobutyl)-3,4-dihydro-2H-quinolin-1-yl]-(oxolan-2-yl)methanone
CID 82259331
1-[5-(2-amino-4-methylpentyl)-2,3-dihydroindol-1-yl]-3-cyclohexylpropan-1-one
CID 82259940
1-[5-(2-amino-4-methylpentyl)-2,3-dihydroindol-1-yl]ethanone
CID 82255283
1-[6-[2-(propan-2-ylamino)propyl]-3,4-dihydro-2H-quinolin-1-yl]ethanone
CID 82262503
tert-butyl 6-(2-aminopropyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469487

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The IUPAC name of 1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one (CID 82259523) is 1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one.
What is the SMILES notation for 1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The canonical SMILES for 1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is CCC(=O)N1CCCc2cc(CC(Br)CC(C)C)ccc21.
What is the InChIKey of 1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
The InChIKey is SZMSGWJRFKPOBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrNO/c1-4-18(21)20-9-5-6-15-11-14(7-8-17(15)20)12-16(19)10-13(2)3/h7-8,11,13,16H,4-6,9-10,12H2,1-3H3.
What are the key properties of 1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one?
1-[6-(2-bromo-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one has a molecular weight of 352.32 g/mol, XLogP of 4.73, 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-4-methylpentyl)-3,4-dihydro-2H-quinolin-1-yl]propan-1-one is sourced from PubChem (CID 82259523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).