N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine

C18H16FN3O3 — CID 112841056

IUPACN-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine
SMILESCOc1ccc(F)cc1C(C)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C18H16FN3O3/c1-11(14-9-12(19)3-6-18(14)25-2)21-16-4-5-17(22(23)24)15-10-20-8-7-13(15)16/h3-11,21H,1-2H3
InChIKeyBUHKJHBSHNXXKK-UHFFFAOYSA-N
MW341.34 g/mol
LogP4.46
Rot. Bonds5

About N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine

N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine (PubChem CID 112841056) has the molecular formula C18H16FN3O3 and a molecular weight of 341.34 g/mol. Its IUPAC name is N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine.

Molecular Properties

Compound NameN-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine
PubChem CID112841056
Molecular FormulaC18H16FN3O3
Molecular Weight341.34 g/mol
Exact Mass341.12
IUPAC NameN-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine
SMILESCOc1ccc(F)cc1C(C)Nc1ccc([N+](=O)[O-])c2cnccc12
InChIInChI=1S/C18H16FN3O3/c1-11(14-9-12(19)3-6-18(14)25-2)21-16-4-5-17(22(23)24)15-10-20-8-7-13(15)16/h3-11,21H,1-2H3
InChIKeyBUHKJHBSHNXXKK-UHFFFAOYSA-N
XLogP4.46
TPSA77.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.34
LogP ≤ 54.46
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

8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
CID 78782964
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-(4-bromo-3,5-dimethoxyphenyl)-8-nitroisoquinolin-5-amine
CID 133435080
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
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
methyl 2-[(5-nitroisoquinolin-8-yl)amino]propanoate
CID 103141316
tert-butyl (2R)-3-methyl-2-[(8-nitroisoquinolin-5-yl)amino]butanoate
CID 133452991
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
N-(3-methylpentan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141503
N-(1-methoxy-3-methylbutan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141780
4-fluoro-2-nitro-N-(1-pyridin-3-ylethyl)aniline
CID 43222089

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine?
The IUPAC name of N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine (CID 112841056) is N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine.
What is the SMILES notation for N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine?
The canonical SMILES for N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine is COc1ccc(F)cc1C(C)Nc1ccc([N+](=O)[O-])c2cnccc12.
What is the InChIKey of N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine?
The InChIKey is BUHKJHBSHNXXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16FN3O3/c1-11(14-9-12(19)3-6-18(14)25-2)21-16-4-5-17(22(23)24)15-10-20-8-7-13(15)16/h3-11,21H,1-2H3.
What are the key properties of N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine?
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine has a molecular weight of 341.34 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine is sourced from PubChem (CID 112841056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).