1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline

C17H17Cl2N — CID 28946471

IUPAC1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(c1)CCCN2c1cccc(Cl)c1CCl
InChIInChI=1S/C17H17Cl2N/c1-12-7-8-16-13(10-12)4-3-9-20(16)17-6-2-5-15(19)14(17)11-18/h2,5-8,10H,3-4,9,11H2,1H3
InChIKeyZTEHWDLPFZCDIA-UHFFFAOYSA-N
MW306.24 g/mol
LogP5.47
Rot. Bonds2

About 1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline

1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline (PubChem CID 28946471) has the molecular formula C17H17Cl2N and a molecular weight of 306.24 g/mol. Its IUPAC name is 1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline.

Molecular Properties

Compound Name1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline
PubChem CID28946471
Molecular FormulaC17H17Cl2N
Molecular Weight306.24 g/mol
Exact Mass305.07
IUPAC Name1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline
SMILESCc1ccc2c(c1)CCCN2c1cccc(Cl)c1CCl
InChIInChI=1S/C17H17Cl2N/c1-12-7-8-16-13(10-12)4-3-9-20(16)17-6-2-5-15(19)14(17)11-18/h2,5-8,10H,3-4,9,11H2,1H3
InChIKeyZTEHWDLPFZCDIA-UHFFFAOYSA-N
XLogP5.47
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 ≤ 55.47
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]-6-methyl-3,4-dihydro-2H-quinoline?
The IUPAC name of 1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline (CID 28946471) is 1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline.
What is the SMILES notation for 1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline?
The canonical SMILES for 1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline is Cc1ccc2c(c1)CCCN2c1cccc(Cl)c1CCl.
What is the InChIKey of 1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline?
The InChIKey is ZTEHWDLPFZCDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N/c1-12-7-8-16-13(10-12)4-3-9-20(16)17-6-2-5-15(19)14(17)11-18/h2,5-8,10H,3-4,9,11H2,1H3.
What are the key properties of 1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline?
1-[3-chloro-2-(chloromethyl)phenyl]-6-methyl-3,4-dihydro-2H-quinoline has a molecular weight of 306.24 g/mol, XLogP of 5.47, 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]-6-methyl-3,4-dihydro-2H-quinoline is sourced from PubChem (CID 28946471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).