1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline

C17H17Cl2N — CID 43121155

IUPAC1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline
SMILESCC1CCc2ccccc2N1c1cccc(Cl)c1CCl
InChIInChI=1S/C17H17Cl2N/c1-12-9-10-13-5-2-3-7-16(13)20(12)17-8-4-6-15(19)14(17)11-18/h2-8,12H,9-11H2,1H3
InChIKeyLHGUSZFRVXYTMJ-UHFFFAOYSA-N
MW306.24 g/mol
LogP5.55
Rot. Bonds2

About 1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline

1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline (PubChem CID 43121155) has the molecular formula C17H17Cl2N and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline
PubChem CID43121155
Molecular FormulaC17H17Cl2N
Molecular Weight306.24 g/mol
Exact Mass305.07
IUPAC Name1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline
SMILESCC1CCc2ccccc2N1c1cccc(Cl)c1CCl
InChIInChI=1S/C17H17Cl2N/c1-12-9-10-13-5-2-3-7-16(13)20(12)17-8-4-6-15(19)14(17)11-18/h2-8,12H,9-11H2,1H3
InChIKeyLHGUSZFRVXYTMJ-UHFFFAOYSA-N
XLogP5.55
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.24
LogP ≤ 55.55
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-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline (CID 43121155) is 1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline is CC1CCc2ccccc2N1c1cccc(Cl)c1CCl.
What is the InChIKey of 1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is LHGUSZFRVXYTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N/c1-12-9-10-13-5-2-3-7-16(13)20(12)17-8-4-6-15(19)14(17)11-18/h2-8,12H,9-11H2,1H3.
What are the key properties of 1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline?
1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 306.24 g/mol, XLogP of 5.55, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-2-(chloromethyl)phenyl]-2-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 43121155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).