N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine

C15H19N3O3 — CID 114942880

IUPACN-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
SMILESCCOC(C)(C)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O3/c1-4-21-15(2,3)10-17-13-5-6-14(18(19)20)12-9-16-8-7-11(12)13/h5-9,17H,4,10H2,1-3H3
InChIKeySOQCLYMCSLWBBV-UHFFFAOYSA-N
MW289.34 g/mol
LogP3.37
Rot. Bonds6

About N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine

N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine (PubChem CID 114942880) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
PubChem CID114942880
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC NameN-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
SMILESCCOC(C)(C)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O3/c1-4-21-15(2,3)10-17-13-5-6-14(18(19)20)12-9-16-8-7-11(12)13/h5-9,17H,4,10H2,1-3H3
InChIKeySOQCLYMCSLWBBV-UHFFFAOYSA-N
XLogP3.37
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
N-(2-ethoxy-2-methylpropyl)-5-nitroquinolin-8-amine
CID 114942850
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
5-nitro-N-(2,2,2-trifluoroethyl)isoquinolin-8-amine
CID 103141219
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-tert-butyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 51210539
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-methyl-2-[(8-nitroisoquinolin-5-yl)amino]acetamide
CID 43386255

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine (CID 114942880) is N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine is CCOC(C)(C)CNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine?
The InChIKey is SOQCLYMCSLWBBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-4-21-15(2,3)10-17-13-5-6-14(18(19)20)12-9-16-8-7-11(12)13/h5-9,17H,4,10H2,1-3H3.
What are the key properties of N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine?
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine has a molecular weight of 289.34 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 114942880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).