N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline

C25H23ClN2O2 — CID 66800170

IUPACN-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2cc3cccc(C)c3nc2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C25H23ClN2O2/c1-16-7-6-8-17-13-18(15-27-19-11-12-22(29-2)23(14-19)30-3)25(28-24(16)17)20-9-4-5-10-21(20)26/h4-14,27H,15H2,1-3H3
InChIKeyFRQJDYFVNMRAFD-UHFFFAOYSA-N
MW418.92 g/mol
LogP6.49
Rot. Bonds6

About N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline

N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline (PubChem CID 66800170) has the molecular formula C25H23ClN2O2 and a molecular weight of 418.92 g/mol. Its IUPAC name is N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline
PubChem CID66800170
Molecular FormulaC25H23ClN2O2
Molecular Weight418.92 g/mol
Exact Mass418.14
IUPAC NameN-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline
SMILESCOc1ccc(NCc2cc3cccc(C)c3nc2-c2ccccc2Cl)cc1OC
InChIInChI=1S/C25H23ClN2O2/c1-16-7-6-8-17-13-18(15-27-19-11-12-22(29-2)23(14-19)30-3)25(28-24(16)17)20-9-4-5-10-21(20)26/h4-14,27H,15H2,1-3H3
InChIKeyFRQJDYFVNMRAFD-UHFFFAOYSA-N
XLogP6.49
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.92
LogP ≤ 56.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3-methoxyaniline
CID 66800089
3,4-dimethoxy-N-(naphthalen-1-ylmethyl)aniline
CID 23769843
4-N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 25070006
4-chloro-3-methoxy-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 107621318
N-[(2,4-dichlorophenyl)methyl]-3,4-dimethoxyaniline
CID 742591
N-[(2-chloro-3-fluorophenyl)methyl]-3,4-dimethoxyaniline
CID 115982783
8-chloro-2-(2-chlorophenyl)-3-methoxyquinoline;2,8-dichloro-3-methoxyquinoline
CID 160951827
1-[2,4-bis(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)imidazol-1-yl]-2,4-bis(2-chlorophenyl)-5-(3,4-dimethoxyphenyl)imidazole
CID 14618329
4-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858
3-(chloromethyl)-8-methyl-2-(2-methylphenyl)quinoline;[8-methyl-2-(2-methylphenyl)quinolin-3-yl]methanol
CID 158472926
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methoxyaniline
CID 66545038
N-[[2-bromo-5-methoxy-4-[(2-methylphenyl)methoxy]phenyl]methyl]-3-chloro-4-methylaniline
CID 66543232

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline?
The IUPAC name of N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline (CID 66800170) is N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline.
What is the SMILES notation for N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline?
The canonical SMILES for N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline is COc1ccc(NCc2cc3cccc(C)c3nc2-c2ccccc2Cl)cc1OC.
What is the InChIKey of N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline?
The InChIKey is FRQJDYFVNMRAFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O2/c1-16-7-6-8-17-13-18(15-27-19-11-12-22(29-2)23(14-19)30-3)25(28-24(16)17)20-9-4-5-10-21(20)26/h4-14,27H,15H2,1-3H3.
What are the key properties of N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline?
N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline has a molecular weight of 418.92 g/mol, XLogP of 6.49, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-chlorophenyl)-8-methylquinolin-3-yl]methyl]-3,4-dimethoxyaniline is sourced from PubChem (CID 66800170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).