N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine

C20H21N3O2 — CID 46497719

IUPACN-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine
SMILESCc1ccc(Nc2cc(C)nc3c(C)c(C)cc([N+](=O)[O-])c23)c(C)c1
InChIInChI=1S/C20H21N3O2/c1-11-6-7-16(13(3)8-11)22-17-10-14(4)21-20-15(5)12(2)9-18(19(17)20)23(24)25/h6-10H,1-5H3,(H,21,22)
InChIKeyMORMZPOPNSADAK-UHFFFAOYSA-N
MW335.41 g/mol
LogP5.43
Rot. Bonds3

About N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine

N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine (PubChem CID 46497719) has the molecular formula C20H21N3O2 and a molecular weight of 335.41 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine
PubChem CID46497719
Molecular FormulaC20H21N3O2
Molecular Weight335.41 g/mol
Exact Mass335.16
IUPAC NameN-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine
SMILESCc1ccc(Nc2cc(C)nc3c(C)c(C)cc([N+](=O)[O-])c23)c(C)c1
InChIInChI=1S/C20H21N3O2/c1-11-6-7-16(13(3)8-11)22-17-10-14(4)21-20-15(5)12(2)9-18(19(17)20)23(24)25/h6-10H,1-5H3,(H,21,22)
InChIKeyMORMZPOPNSADAK-UHFFFAOYSA-N
XLogP5.43
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.41
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine?
The IUPAC name of N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine (CID 46497719) is N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine?
The canonical SMILES for N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine is Cc1ccc(Nc2cc(C)nc3c(C)c(C)cc([N+](=O)[O-])c23)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine?
The InChIKey is MORMZPOPNSADAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O2/c1-11-6-7-16(13(3)8-11)22-17-10-14(4)21-20-15(5)12(2)9-18(19(17)20)23(24)25/h6-10H,1-5H3,(H,21,22).
What are the key properties of N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine?
N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine has a molecular weight of 335.41 g/mol, XLogP of 5.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2,7,8-trimethyl-5-nitroquinolin-4-amine is sourced from PubChem (CID 46497719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).