5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline

C21H24ClNO — CID 58026827

IUPAC5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline
SMILESCOc1ccc(C)cc1-c1ccc2c(c1CCl)C(C)=CC(C)(C)N2
InChIInChI=1S/C21H24ClNO/c1-13-6-9-19(24-5)16(10-13)15-7-8-18-20(17(15)12-22)14(2)11-21(3,4)23-18/h6-11,23H,12H2,1-5H3
InChIKeyBVKBIERNAWWIEK-UHFFFAOYSA-N
MW341.88 g/mol
LogP6.02
Rot. Bonds3

About 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline

5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline (PubChem CID 58026827) has the molecular formula C21H24ClNO and a molecular weight of 341.88 g/mol. Its IUPAC name is 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline.

Molecular Properties

Compound Name5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline
PubChem CID58026827
Molecular FormulaC21H24ClNO
Molecular Weight341.88 g/mol
Exact Mass341.15
IUPAC Name5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline
SMILESCOc1ccc(C)cc1-c1ccc2c(c1CCl)C(C)=CC(C)(C)N2
InChIInChI=1S/C21H24ClNO/c1-13-6-9-19(24-5)16(10-13)15-7-8-18-20(17(15)12-22)14(2)11-21(3,4)23-18/h6-11,23H,12H2,1-5H3
InChIKeyBVKBIERNAWWIEK-UHFFFAOYSA-N
XLogP6.02
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500341.88
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline
CID 58027027
N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-2-methoxy-5-methylaniline
CID 58027196
[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl 4-methoxybenzoate
CID 58026725
3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol
CID 16660653
5-[(5-fluoro-2-methylphenoxy)methyl]-6-[2-methoxy-5-[(4-methylphenyl)methoxy]phenyl]-2,2,4-trimethyl-1H-quinoline
CID 58026961
6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methyl-5-nitrophenoxy)methyl]-1H-quinoline
CID 16661279
6-(2-methoxyphenyl)-2,2,4-trimethyl-5-(phenylsulfanylmethyl)-1H-quinoline
CID 16660985
2-[2-[[6-(5-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methoxy]phenyl]ethanol
CID 58027183
[4-[5-(hydroxymethyl)-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] acetate
CID 89490680
5-[(3,5-difluorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58026764
6-(4-fluoro-2-methoxyphenyl)-5-[(4-fluorophenoxy)methyl]-2,2,4-trimethyl-1H-quinoline;6-(4-fluoro-2-methoxyphenyl)-5-[(4-methoxyphenoxy)methyl]-2,2,4-trimethyl-1H-quinoline
CID 160908784
6-[2-methoxy-5-(trifluoromethyl)phenyl]-2,2,4-trimethyl-5-[(2-propan-2-ylphenoxy)methyl]-1H-quinoline
CID 58026926

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline?
The IUPAC name of 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline (CID 58026827) is 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline.
What is the SMILES notation for 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline?
The canonical SMILES for 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline is COc1ccc(C)cc1-c1ccc2c(c1CCl)C(C)=CC(C)(C)N2.
What is the InChIKey of 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline?
The InChIKey is BVKBIERNAWWIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClNO/c1-13-6-9-19(24-5)16(10-13)15-7-8-18-20(17(15)12-22)14(2)11-21(3,4)23-18/h6-11,23H,12H2,1-5H3.
What are the key properties of 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline?
5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline has a molecular weight of 341.88 g/mol, XLogP of 6.02, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline is sourced from PubChem (CID 58026827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).