N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine

C13H15N3O3 — CID 43591262

IUPACN-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
SMILESCCOCCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H15N3O3/c1-2-19-8-7-15-12-3-4-13(16(17)18)11-9-14-6-5-10(11)12/h3-6,9,15H,2,7-8H2,1H3
InChIKeyJMLHQZCDTJKTCH-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.59
Rot. Bonds6

About N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine

N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine (PubChem CID 43591262) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
PubChem CID43591262
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC NameN-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
SMILESCCOCCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H15N3O3/c1-2-19-8-7-15-12-3-4-13(16(17)18)11-9-14-6-5-10(11)12/h3-6,9,15H,2,7-8H2,1H3
InChIKeyJMLHQZCDTJKTCH-UHFFFAOYSA-N
XLogP2.59
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.59
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-ethoxyethyl)-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'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-(2-ethoxyethyl)-3-methyl-8-nitroisoquinolin-5-amine
CID 102714260
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
2-[2-[(5-nitroisoquinolin-8-yl)amino]ethoxy]acetic acid
CID 103140462
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 114942880
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
8-nitro-N-[2-(oxolan-2-ylmethoxy)ethyl]isoquinolin-5-amine
CID 133314972
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine (CID 43591262) is N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine is CCOCCNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine?
The InChIKey is JMLHQZCDTJKTCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-2-19-8-7-15-12-3-4-13(16(17)18)11-9-14-6-5-10(11)12/h3-6,9,15H,2,7-8H2,1H3.
What are the key properties of N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine?
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine has a molecular weight of 261.28 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 43591262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).