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

C14H17N3O2 — CID 43386249

IUPACN-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
SMILESCC(C)C(C)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H17N3O2/c1-9(2)10(3)16-13-4-5-14(17(18)19)12-8-15-7-6-11(12)13/h4-10,16H,1-3H3
InChIKeyXQPNJEGARGZUKQ-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.60
Rot. Bonds4

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

N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine (PubChem CID 43386249) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
PubChem CID43386249
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC NameN-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
SMILESCC(C)C(C)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C14H17N3O2/c1-9(2)10(3)16-13-4-5-14(17(18)19)12-8-15-7-6-11(12)13/h4-10,16H,1-3H3
InChIKeyXQPNJEGARGZUKQ-UHFFFAOYSA-N
XLogP3.60
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.60
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-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
CID 43397782
N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine
CID 43025717
tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate
CID 133452991
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061
1-N-(8-nitroisoquinolin-5-yl)butane-1,2-diamine
CID 55228583

Frequently Asked Questions

What is the IUPAC name of N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine (CID 43386249) is N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine is CC(C)C(C)Nc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine?
The InChIKey is XQPNJEGARGZUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-9(2)10(3)16-13-4-5-14(17(18)19)12-8-15-7-6-11(12)13/h4-10,16H,1-3H3.
What are the key properties of N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine?
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine has a molecular weight of 259.31 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 43386249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).