N-(4-methylpentyl)-8-nitroisoquinolin-5-amine

C15H19N3O2 — CID 60746317

IUPACN-(4-methylpentyl)-8-nitroisoquinolin-5-amine
SMILESCC(C)CCCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O2/c1-11(2)4-3-8-17-14-5-6-15(18(19)20)13-10-16-9-7-12(13)14/h5-7,9-11,17H,3-4,8H2,1-2H3
InChIKeyGDDHWBCYSACEBS-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.99
Rot. Bonds6

About N-(4-methylpentyl)-8-nitroisoquinolin-5-amine

N-(4-methylpentyl)-8-nitroisoquinolin-5-amine (PubChem CID 60746317) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is N-(4-methylpentyl)-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-(4-methylpentyl)-8-nitroisoquinolin-5-amine
PubChem CID60746317
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC NameN-(4-methylpentyl)-8-nitroisoquinolin-5-amine
SMILESCC(C)CCCNc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C15H19N3O2/c1-11(2)4-3-8-17-14-5-6-15(18(19)20)13-10-16-9-7-12(13)14/h5-7,9-11,17H,3-4,8H2,1-2H3
InChIKeyGDDHWBCYSACEBS-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-methyl-N-(8-nitroisoquinolin-5-yl)-N'-propan-2-ylethane-1,2-diamine
CID 62640892
dimethyl-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]azanium
CID 7830183
N-(5-methylhexyl)-3-nitropyridin-4-amine
CID 79003361
N'-(8-nitroisoquinolin-5-yl)-N-propylethane-1,2-diamine
CID 62663928
N-[2-[(8-nitroisoquinolin-5-yl)amino]ethyl]acetamide
CID 43397796
N-(3-methylsulfanylpropyl)-5-nitroisoquinolin-8-amine
CID 103141733
N-(2-ethoxyethyl)-8-nitroisoquinolin-5-amine
CID 43591262
8-nitro-N-(3,3,3-trifluoropropyl)isoquinolin-5-amine
CID 63227223
N-(2-ethylbutyl)-8-nitroisoquinolin-5-amine
CID 115613221
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
N-(3-methylsulfinylpropyl)-5-nitroisoquinolin-8-amine
CID 103141914
N-(2,2-difluoroethyl)-8-nitroisoquinolin-5-amine
CID 79099061

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpentyl)-8-nitroisoquinolin-5-amine?
The IUPAC name of N-(4-methylpentyl)-8-nitroisoquinolin-5-amine (CID 60746317) is N-(4-methylpentyl)-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-(4-methylpentyl)-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-(4-methylpentyl)-8-nitroisoquinolin-5-amine is CC(C)CCCNc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-(4-methylpentyl)-8-nitroisoquinolin-5-amine?
The InChIKey is GDDHWBCYSACEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11(2)4-3-8-17-14-5-6-15(18(19)20)13-10-16-9-7-12(13)14/h5-7,9-11,17H,3-4,8H2,1-2H3.
What are the key properties of N-(4-methylpentyl)-8-nitroisoquinolin-5-amine?
N-(4-methylpentyl)-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-(4-methylpentyl)-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 60746317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).