N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine

C15H19N3O2 — CID 103141503

IUPACN-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
SMILESCCC(C)C(C)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C15H19N3O2/c1-4-10(2)11(3)17-14-5-6-15(18(19)20)12-7-8-16-9-13(12)14/h5-11,17H,4H2,1-3H3
InChIKeyCYMONFQXIVJLKN-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.99
Rot. Bonds5

About N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine

N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine (PubChem CID 103141503) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine.

Molecular Properties

Compound NameN-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
PubChem CID103141503
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
SMILESCCC(C)C(C)Nc1ccc([N+](=O)[O-])c2ccncc12
InChIInChI=1S/C15H19N3O2/c1-4-10(2)11(3)17-14-5-6-15(18(19)20)12-7-8-16-9-13(12)14/h5-11,17H,4H2,1-3H3
InChIKeyCYMONFQXIVJLKN-UHFFFAOYSA-N
XLogP3.99
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
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

N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141584
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
2-N-(5-nitroisoquinolin-8-yl)pentane-1,2-diamine
CID 103142168
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-(2-cyclopropylpropyl)-5-nitroisoquinolin-8-amine
CID 103141896

Frequently Asked Questions

What is the IUPAC name of N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine?
The IUPAC name of N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine (CID 103141503) is N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine.
What is the SMILES notation for N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine?
The canonical SMILES for N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine is CCC(C)C(C)Nc1ccc([N+](=O)[O-])c2ccncc12.
What is the InChIKey of N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine?
The InChIKey is CYMONFQXIVJLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-4-10(2)11(3)17-14-5-6-15(18(19)20)12-7-8-16-9-13(12)14/h5-11,17H,4H2,1-3H3.
What are the key properties of N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine?
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine has a molecular weight of 273.34 g/mol, XLogP of 3.99, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine is sourced from PubChem (CID 103141503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).