N-butan-2-yl-8-nitroisoquinolin-5-amine

C13H15N3O2 — CID 43386182

IUPACN-butan-2-yl-8-nitroisoquinolin-5-amine
SMILESCCC(C)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H15N3O2/c1-3-9(2)15-12-4-5-13(16(17)18)11-8-14-7-6-10(11)12/h4-9,15H,3H2,1-2H3
InChIKeyCCNPNSVVOOOIAF-UHFFFAOYSA-N
MW245.28 g/mol
LogP3.35
Rot. Bonds4

About N-butan-2-yl-8-nitroisoquinolin-5-amine

N-butan-2-yl-8-nitroisoquinolin-5-amine (PubChem CID 43386182) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is N-butan-2-yl-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-butan-2-yl-8-nitroisoquinolin-5-amine
PubChem CID43386182
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC NameN-butan-2-yl-8-nitroisoquinolin-5-amine
SMILESCCC(C)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C13H15N3O2/c1-3-9(2)15-12-4-5-13(16(17)18)11-8-14-7-6-10(11)12/h4-9,15H,3H2,1-2H3
InChIKeyCCNPNSVVOOOIAF-UHFFFAOYSA-N
XLogP3.35
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 53.35
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-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
N-(1-ethoxypropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141584
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583
N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine
CID 43025717
8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
CID 43397782

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-8-nitroisoquinolin-5-amine?
The IUPAC name of N-butan-2-yl-8-nitroisoquinolin-5-amine (CID 43386182) is N-butan-2-yl-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-butan-2-yl-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-butan-2-yl-8-nitroisoquinolin-5-amine is CCC(C)Nc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-butan-2-yl-8-nitroisoquinolin-5-amine?
The InChIKey is CCNPNSVVOOOIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-3-9(2)15-12-4-5-13(16(17)18)11-8-14-7-6-10(11)12/h4-9,15H,3H2,1-2H3.
What are the key properties of N-butan-2-yl-8-nitroisoquinolin-5-amine?
N-butan-2-yl-8-nitroisoquinolin-5-amine has a molecular weight of 245.28 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 43386182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).