N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine

C21H23N3O3 — CID 3786418

IUPACN-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine
SMILESCC(C)(C)c1ccc(OCCNc2ccc([N+](=O)[O-])c3cccnc23)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)15-6-8-16(9-7-15)27-14-13-22-18-10-11-19(24(25)26)17-5-4-12-23-20(17)18/h4-12,22H,13-14H2,1-3H3
InChIKeyJCPJFNAXIIDEAQ-UHFFFAOYSA-N
MW365.43 g/mol
LogP4.93
Rot. Bonds6

About N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine

N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine (PubChem CID 3786418) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine.

Molecular Properties

Compound NameN-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine
PubChem CID3786418
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC NameN-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine
SMILESCC(C)(C)c1ccc(OCCNc2ccc([N+](=O)[O-])c3cccnc23)cc1
InChIInChI=1S/C21H23N3O3/c1-21(2,3)15-6-8-16(9-7-15)27-14-13-22-18-10-11-19(24(25)26)17-5-4-12-23-20(17)18/h4-12,22H,13-14H2,1-3H3
InChIKeyJCPJFNAXIIDEAQ-UHFFFAOYSA-N
XLogP4.93
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine?
The IUPAC name of N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine (CID 3786418) is N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine.
What is the SMILES notation for N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine?
The canonical SMILES for N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine is CC(C)(C)c1ccc(OCCNc2ccc([N+](=O)[O-])c3cccnc23)cc1.
What is the InChIKey of N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine?
The InChIKey is JCPJFNAXIIDEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c1-21(2,3)15-6-8-16(9-7-15)27-14-13-22-18-10-11-19(24(25)26)17-5-4-12-23-20(17)18/h4-12,22H,13-14H2,1-3H3.
What are the key properties of N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine?
N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine has a molecular weight of 365.43 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-tert-butylphenoxy)ethyl]-5-nitroquinolin-8-amine is sourced from PubChem (CID 3786418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).