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

C15H19N3O2 — CID 115613221

IUPACN-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
SMILESCCC(CC)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O2/c1-3-11(4-2)9-17-14-5-6-15(18(19)20)13-10-16-8-7-12(13)14/h5-8,10-11,17H,3-4,9H2,1-2H3
InChIKeyGYXOFMMBELRXJI-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.99
Rot. Bonds6

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

N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine (PubChem CID 115613221) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
PubChem CID115613221
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
SMILESCCC(CC)CNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O2/c1-3-11(4-2)9-17-14-5-6-15(18(19)20)13-10-16-8-7-12(13)14/h5-8,10-11,17H,3-4,9H2,1-2H3
InChIKeyGYXOFMMBELRXJI-UHFFFAOYSA-N
XLogP3.99
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.99
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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Related Compounds

1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
3-amino-4-[(8-nitroisoquinolin-5-yl)amino]butan-2-ol
CID 64541070
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-(4-methylpentyl)-8-nitroisoquinolin-5-amine
CID 60746317
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(2-ethoxy-2-methylpropyl)-8-nitroisoquinolin-5-amine
CID 114942880
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187

Frequently Asked Questions

What is the IUPAC name of N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine (CID 115613221) is N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine is CCC(CC)CNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine?
The InChIKey is GYXOFMMBELRXJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-11(4-2)9-17-14-5-6-15(18(19)20)13-10-16-8-7-12(13)14/h5-8,10-11,17H,3-4,9H2,1-2H3.
What are the key properties of N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine?
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine has a molecular weight of 273.34 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 115613221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).