4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane

C23H30ClN3O — CID 145387370

IUPAC4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane
SMILESCC.CCN(CCOC)Cc1cc(-c2ccc(N)cc2)nc2c(Cl)cccc12
InChIInChI=1S/C21H24ClN3O.C2H6/c1-3-25(11-12-26-2)14-16-13-20(15-7-9-17(23)10-8-15)24-21-18(16)5-4-6-19(21)22;1-2/h4-10,13H,3,11-12,14,23H2,1-2H3;1-2H3
InChIKeyZWBLJQAZUJRJLW-UHFFFAOYSA-N
MW399.97 g/mol
LogP5.63
Rot. Bonds7

About 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane

4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane (PubChem CID 145387370) has the molecular formula C23H30ClN3O and a molecular weight of 399.97 g/mol. Its IUPAC name is 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane.

Molecular Properties

Compound Name4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane
PubChem CID145387370
Molecular FormulaC23H30ClN3O
Molecular Weight399.97 g/mol
Exact Mass399.21
IUPAC Name4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane
SMILESCC.CCN(CCOC)Cc1cc(-c2ccc(N)cc2)nc2c(Cl)cccc12
InChIInChI=1S/C21H24ClN3O.C2H6/c1-3-25(11-12-26-2)14-16-13-20(15-7-9-17(23)10-8-15)24-21-18(16)5-4-6-19(21)22;1-2/h4-10,13H,3,11-12,14,23H2,1-2H3;1-2H3
InChIKeyZWBLJQAZUJRJLW-UHFFFAOYSA-N
XLogP5.63
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.97
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane?
The IUPAC name of 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane (CID 145387370) is 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane.
What is the SMILES notation for 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane?
The canonical SMILES for 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane is CC.CCN(CCOC)Cc1cc(-c2ccc(N)cc2)nc2c(Cl)cccc12.
What is the InChIKey of 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane?
The InChIKey is ZWBLJQAZUJRJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O.C2H6/c1-3-25(11-12-26-2)14-16-13-20(15-7-9-17(23)10-8-15)24-21-18(16)5-4-6-19(21)22;1-2/h4-10,13H,3,11-12,14,23H2,1-2H3;1-2H3.
What are the key properties of 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane?
4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane has a molecular weight of 399.97 g/mol, XLogP of 5.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-chloro-4-[[ethyl(2-methoxyethyl)amino]methyl]quinolin-2-yl]aniline;ethane is sourced from PubChem (CID 145387370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).