3-(8-chloro-3-phenylquinolin-4-yl)aniline

C21H15ClN2 — CID 66913759

IUPAC3-(8-chloro-3-phenylquinolin-4-yl)aniline
SMILESNc1cccc(-c2c(-c3ccccc3)cnc3c(Cl)cccc23)c1
InChIInChI=1S/C21H15ClN2/c22-19-11-5-10-17-20(15-8-4-9-16(23)12-15)18(13-24-21(17)19)14-6-2-1-3-7-14/h1-13H,23H2
InChIKeyWWSMYYNGDRYUKG-UHFFFAOYSA-N
MW330.82 g/mol
LogP5.80
Rot. Bonds2

About 3-(8-chloro-3-phenylquinolin-4-yl)aniline

3-(8-chloro-3-phenylquinolin-4-yl)aniline (PubChem CID 66913759) has the molecular formula C21H15ClN2 and a molecular weight of 330.82 g/mol. Its IUPAC name is 3-(8-chloro-3-phenylquinolin-4-yl)aniline.

Molecular Properties

Compound Name3-(8-chloro-3-phenylquinolin-4-yl)aniline
PubChem CID66913759
Molecular FormulaC21H15ClN2
Molecular Weight330.82 g/mol
Exact Mass330.09
IUPAC Name3-(8-chloro-3-phenylquinolin-4-yl)aniline
SMILESNc1cccc(-c2c(-c3ccccc3)cnc3c(Cl)cccc23)c1
InChIInChI=1S/C21H15ClN2/c22-19-11-5-10-17-20(15-8-4-9-16(23)12-15)18(13-24-21(17)19)14-6-2-1-3-7-14/h1-13H,23H2
InChIKeyWWSMYYNGDRYUKG-UHFFFAOYSA-N
XLogP5.80
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.82
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(8-chloro-3-phenylquinolin-4-yl)aniline?
The IUPAC name of 3-(8-chloro-3-phenylquinolin-4-yl)aniline (CID 66913759) is 3-(8-chloro-3-phenylquinolin-4-yl)aniline.
What is the SMILES notation for 3-(8-chloro-3-phenylquinolin-4-yl)aniline?
The canonical SMILES for 3-(8-chloro-3-phenylquinolin-4-yl)aniline is Nc1cccc(-c2c(-c3ccccc3)cnc3c(Cl)cccc23)c1.
What is the InChIKey of 3-(8-chloro-3-phenylquinolin-4-yl)aniline?
The InChIKey is WWSMYYNGDRYUKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN2/c22-19-11-5-10-17-20(15-8-4-9-16(23)12-15)18(13-24-21(17)19)14-6-2-1-3-7-14/h1-13H,23H2.
What are the key properties of 3-(8-chloro-3-phenylquinolin-4-yl)aniline?
3-(8-chloro-3-phenylquinolin-4-yl)aniline has a molecular weight of 330.82 g/mol, XLogP of 5.80, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-chloro-3-phenylquinolin-4-yl)aniline is sourced from PubChem (CID 66913759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).