2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline

C22H17N3O2 — CID 155387923

IUPAC2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline
SMILESCc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3N)c2c1
InChIInChI=1S/C22H17N3O2/c1-14-6-11-21-19(12-14)18(17-4-2-3-5-20(17)23)13-22(24-21)15-7-9-16(10-8-15)25(26)27/h2-13H,23H2,1H3
InChIKeyBISBOBMRFRZDOQ-UHFFFAOYSA-N
MW355.40 g/mol
LogP5.37
Rot. Bonds3

About 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline

2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline (PubChem CID 155387923) has the molecular formula C22H17N3O2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline.

Molecular Properties

Compound Name2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline
PubChem CID155387923
Molecular FormulaC22H17N3O2
Molecular Weight355.40 g/mol
Exact Mass355.13
IUPAC Name2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline
SMILESCc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3N)c2c1
InChIInChI=1S/C22H17N3O2/c1-14-6-11-21-19(12-14)18(17-4-2-3-5-20(17)23)13-22(24-21)15-7-9-16(10-8-15)25(26)27/h2-13H,23H2,1H3
InChIKeyBISBOBMRFRZDOQ-UHFFFAOYSA-N
XLogP5.37
TPSA82.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.40
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-methyl-6-(4-nitrophenyl)phenanthridine
CID 11995600
6-methyl-2-(1-methyl-5-nitrobenzimidazol-2-yl)-4-phenylquinoline
CID 10363212
2-(4-methoxyphenyl)-6-nitro-4-phenylquinoline
CID 632059
4-[3-(4-methylphenyl)phenyl]-6-(4-nitrophenyl)pyrimidin-2-amine
CID 59104297
6-nitro-2-[3-(6-nitro-4-phenylquinolin-2-yl)phenyl]-4-phenylquinoline
CID 10650785
2-[6-chloro-2-(4-methoxyphenyl)quinolin-4-yl]aniline
CID 155387914
1-methyl-4-nitrobenzene;3-methylphenanthrene
CID 91179240
2-(4-methylphenyl)-6-nitro-4-phenylquinazoline
CID 102342967
6-methyl-N-(3-nitrophenyl)-2-phenylquinoline-4-carboxamide
CID 1122087
4-(4-nitrophenyl)-2,6-diphenylpyridine
CID 631783
2-methyl-6-nitroquinolin-4-amine
CID 11735841
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
CID 126024991

Frequently Asked Questions

What is the IUPAC name of 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline?
The IUPAC name of 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline (CID 155387923) is 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline.
What is the SMILES notation for 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline?
The canonical SMILES for 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline is Cc1ccc2nc(-c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3N)c2c1.
What is the InChIKey of 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline?
The InChIKey is BISBOBMRFRZDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N3O2/c1-14-6-11-21-19(12-14)18(17-4-2-3-5-20(17)23)13-22(24-21)15-7-9-16(10-8-15)25(26)27/h2-13H,23H2,1H3.
What are the key properties of 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline?
2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline has a molecular weight of 355.40 g/mol, XLogP of 5.37, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-methyl-2-(4-nitrophenyl)quinolin-4-yl]aniline is sourced from PubChem (CID 155387923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).