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

C17H17BrClN — CID 107083487

IUPAC1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline
SMILESCC1Cc2ccccc2N(c2cccc(Cl)c2CBr)C1
InChIInChI=1S/C17H17BrClN/c1-12-9-13-5-2-3-7-16(13)20(11-12)17-8-4-6-15(19)14(17)10-18/h2-8,12H,9-11H2,1H3
InChIKeyLJXTYBXHVLBTSK-UHFFFAOYSA-N
MW350.69 g/mol
LogP5.57
Rot. Bonds2

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

1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline (PubChem CID 107083487) has the molecular formula C17H17BrClN and a molecular weight of 350.69 g/mol. Its IUPAC name is 1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline
PubChem CID107083487
Molecular FormulaC17H17BrClN
Molecular Weight350.69 g/mol
Exact Mass349.02
IUPAC Name1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline
SMILESCC1Cc2ccccc2N(c2cccc(Cl)c2CBr)C1
InChIInChI=1S/C17H17BrClN/c1-12-9-13-5-2-3-7-16(13)20(11-12)17-8-4-6-15(19)14(17)10-18/h2-8,12H,9-11H2,1H3
InChIKeyLJXTYBXHVLBTSK-UHFFFAOYSA-N
XLogP5.57
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.69
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline (CID 107083487) is 1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline is CC1Cc2ccccc2N(c2cccc(Cl)c2CBr)C1.
What is the InChIKey of 1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is LJXTYBXHVLBTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClN/c1-12-9-13-5-2-3-7-16(13)20(11-12)17-8-4-6-15(19)14(17)10-18/h2-8,12H,9-11H2,1H3.
What are the key properties of 1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline?
1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 350.69 g/mol, XLogP of 5.57, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(bromomethyl)-3-chlorophenyl]-3-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 107083487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).