1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline

C17H26BrN — CID 65015824

IUPAC1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline
SMILESCC1CCc2ccccc2N1CC(CBr)C(C)(C)C
InChIInChI=1S/C17H26BrN/c1-13-9-10-14-7-5-6-8-16(14)19(13)12-15(11-18)17(2,3)4/h5-8,13,15H,9-12H2,1-4H3
InChIKeyYICAOYZJNXISCK-UHFFFAOYSA-N
MW324.31 g/mol
LogP4.88
Rot. Bonds3

About 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline

1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline (PubChem CID 65015824) has the molecular formula C17H26BrN and a molecular weight of 324.31 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline
PubChem CID65015824
Molecular FormulaC17H26BrN
Molecular Weight324.31 g/mol
Exact Mass323.12
IUPAC Name1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline
SMILESCC1CCc2ccccc2N1CC(CBr)C(C)(C)C
InChIInChI=1S/C17H26BrN/c1-13-9-10-14-7-5-6-8-16(14)19(13)12-15(11-18)17(2,3)4/h5-8,13,15H,9-12H2,1-4H3
InChIKeyYICAOYZJNXISCK-UHFFFAOYSA-N
XLogP4.88
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.31
LogP ≤ 54.88
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-(tert-butylamino)-3-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-2-ol
CID 115474826
1-cyclopropyl-N-methyl-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanamine
CID 63913854
2-[2-(bromomethyl)-3,3-dimethylbutyl]-1,3-dihydroisoindole
CID 65015648
1-cyclohexyl-N-methyl-2-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)ethanamine
CID 104744540
1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)-2-phenylpropan-2-amine
CID 62489358
2-methyl-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]butan-1-ol
CID 62271455
3-methyl-1-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)butan-2-one
CID 79395357
N,2-dimethyl-2-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]butan-1-amine
CID 62262104
2-methyl-1-[(4-methylpyrrolidin-3-yl)methyl]-3,4-dihydro-2H-quinoline
CID 63716022
4-[(2-methyl-3,4-dihydro-2H-quinolin-1-yl)methyl]phenol
CID 82972988
2-amino-2-cyclopropyl-3-(2-methyl-3,4-dihydro-2H-quinolin-1-yl)propan-1-ol
CID 64791780
2-methyl-1-(3-piperidin-4-ylpropyl)-3,4-dihydro-2H-quinoline
CID 62211993

Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline (CID 65015824) is 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline is CC1CCc2ccccc2N1CC(CBr)C(C)(C)C.
What is the InChIKey of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is YICAOYZJNXISCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrN/c1-13-9-10-14-7-5-6-8-16(14)19(13)12-15(11-18)17(2,3)4/h5-8,13,15H,9-12H2,1-4H3.
What are the key properties of 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline?
1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 324.31 g/mol, XLogP of 4.88, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3,3-dimethylbutyl]-2-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 65015824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).