N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine

C14H17N3O3 — CID 103141584

IUPACN-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
SMILESCCOCC(C)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H17N3O3/c1-3-20-9-10(2)16-13-4-5-14(17(18)19)11-6-7-15-8-12(11)13/h4-8,10,16H,3,9H2,1-2H3
InChIKeyDRIAIBDEGYRVAC-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.98
Rot. Bonds6

About N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine

N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine (PubChem CID 103141584) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine.

Molecular Properties

Compound NameN-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
PubChem CID103141584
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC NameN-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
SMILESCCOCC(C)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C14H17N3O3/c1-3-20-9-10(2)16-13-4-5-14(17(18)19)11-6-7-15-8-12(11)13/h4-8,10,16H,3,9H2,1-2H3
InChIKeyDRIAIBDEGYRVAC-UHFFFAOYSA-N
XLogP2.98
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.98
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'}

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Related Compounds

N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine
CID 103142168
8-nitro-N-[1-(oxolan-3-yloxy)propan-2-yl]isoquinolin-5-amine
CID 133348413
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964

Frequently Asked Questions

What is the IUPAC name of N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine?
The IUPAC name of N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine (CID 103141584) is N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine.
What is the SMILES notation for N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine?
The canonical SMILES for N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine is CCOCC(C)Nc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine?
The InChIKey is DRIAIBDEGYRVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-3-20-9-10(2)16-13-4-5-14(17(18)19)11-6-7-15-8-12(11)13/h4-8,10,16H,3,9H2,1-2H3.
What are the key properties of N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine?
N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine has a molecular weight of 275.31 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine is sourced from PubChem (CID 103141584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).