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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Related Compounds

Elanzepine
CID 208912
2-[(2-Chlorophenyl)methyl]-1,2,3,4-tetrahydroquinoline
CID 65042198
1-[(4-chlorophenyl)methyl]-3,4-dihydro-2H-quinoline
CID 223185
1-(2-Chlorobenzyl)-4-(2-methylphenyl)piperazine
CID 792741
10-(1-bromononyl)-9H-acridine
CID 67429174
6-bromo-1-[1-(2-chloro-6-fluorophenyl)ethenyl]-3,4-dihydro-2H-quinoline
CID 90077999
6-bromo-1-[(E)-1-(2-chloro-6-fluorophenyl)prop-1-enyl]-3,4-dihydro-2H-quinoline
CID 145696345
1-[2-(Bromomethyl)phenyl]-4-(4-chloro-2-fluorophenyl)piperidine
CID 156503777
2-(2-Chlorophenyl)-2-fluoro-1-phenylpiperidine
CID 174461699
1-[(2,6-Dichlorophenyl)methyl]-6-ethyl-1,2,3,4-tetrahydroquinoline
CID 594805
(4S)-4-benzyl-7-chloro-1,2,3,4-tetrahydroquinoline
CID 56590209
1,8-Dichloro-10-methyl-9-methylideneacridine
CID 101534131

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).