N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline

C26H27ClN2O — CID 58027027

IUPACN-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1CNc1ccccc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H27ClN2O/c1-17-15-26(2,3)29-23-12-11-20(21-14-18(27)10-13-24(21)30-4)22(25(17)23)16-28-19-8-6-5-7-9-19/h5-15,28-29H,16H2,1-4H3
InChIKeyVHQCLIWMICTVIE-UHFFFAOYSA-N
MW418.97 g/mol
LogP7.24
Rot. Bonds5

About N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline

N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline (PubChem CID 58027027) has the molecular formula C26H27ClN2O and a molecular weight of 418.97 g/mol. Its IUPAC name is N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline.

Molecular Properties

Compound NameN-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline
PubChem CID58027027
Molecular FormulaC26H27ClN2O
Molecular Weight418.97 g/mol
Exact Mass418.18
IUPAC NameN-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline
SMILESCOc1ccc(Cl)cc1-c1ccc2c(c1CNc1ccccc1)C(C)=CC(C)(C)N2
InChIInChI=1S/C26H27ClN2O/c1-17-15-26(2,3)29-23-12-11-20(21-14-18(27)10-13-24(21)30-4)22(25(17)23)16-28-19-8-6-5-7-9-19/h5-15,28-29H,16H2,1-4H3
InChIKeyVHQCLIWMICTVIE-UHFFFAOYSA-N
XLogP7.24
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.97
LogP ≤ 57.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-(chloromethyl)-6-(2-methoxy-5-methylphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58026827
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
(4-chlorophenyl) [4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenyl] carbonate
CID 58269441
5-[(2,5-dichlorophenoxy)methyl]-6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinoline
CID 58027042
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] propane-1-sulfonate
CID 44514158
4-[5-[(5-fluoro-2-methylanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-3-methoxyphenol
CID 25015558
N-[[6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]-5-methoxy-2-methylaniline
CID 58027086
[3-methoxy-4-[5-[(2-methoxyanilino)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenyl] morpholine-4-carboxylate
CID 44514725
6-(4-fluoro-2-methoxyphenyl)-2,2,4-trimethyl-5-[(2-methylphenoxy)methyl]-1H-quinoline
CID 16660318
3-methoxy-4-[5-[2-(2-methoxyphenyl)ethyl]-2,2,4-trimethyl-1H-quinolin-6-yl]phenol
CID 58506236
3-[5-[(5-fluoro-2-methylphenoxy)methyl]-2,2,4-trimethyl-1H-quinolin-6-yl]-4-methoxyphenol
CID 16660653

Frequently Asked Questions

What is the IUPAC name of N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline?
The IUPAC name of N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline (CID 58027027) is N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline.
What is the SMILES notation for N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline?
The canonical SMILES for N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline is COc1ccc(Cl)cc1-c1ccc2c(c1CNc1ccccc1)C(C)=CC(C)(C)N2.
What is the InChIKey of N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline?
The InChIKey is VHQCLIWMICTVIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O/c1-17-15-26(2,3)29-23-12-11-20(21-14-18(27)10-13-24(21)30-4)22(25(17)23)16-28-19-8-6-5-7-9-19/h5-15,28-29H,16H2,1-4H3.
What are the key properties of N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline?
N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline has a molecular weight of 418.97 g/mol, XLogP of 7.24, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(5-chloro-2-methoxyphenyl)-2,2,4-trimethyl-1H-quinolin-5-yl]methyl]aniline is sourced from PubChem (CID 58027027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).