8-nitro-N-(1-phenylethyl)isoquinolin-5-amine

C17H15N3O2 — CID 78782964

IUPAC8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2cnccc12)c1ccccc1
InChIInChI=1S/C17H15N3O2/c1-12(13-5-3-2-4-6-13)19-16-7-8-17(20(21)22)15-11-18-10-9-14(15)16/h2-12,19H,1H3
InChIKeyJCFRNVISFWJQTC-UHFFFAOYSA-N
MW293.33 g/mol
LogP4.32
Rot. Bonds4

About 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine

8-nitro-N-(1-phenylethyl)isoquinolin-5-amine (PubChem CID 78782964) has the molecular formula C17H15N3O2 and a molecular weight of 293.33 g/mol. Its IUPAC name is 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine.

Molecular Properties

Compound Name8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
PubChem CID78782964
Molecular FormulaC17H15N3O2
Molecular Weight293.33 g/mol
Exact Mass293.12
IUPAC Name8-nitro-N-(1-phenylethyl)isoquinolin-5-amine
SMILESCC(Nc1ccc([N+](=O)[O-])c2cnccc12)c1ccccc1
InChIInChI=1S/C17H15N3O2/c1-12(13-5-3-2-4-6-13)19-16-7-8-17(20(21)22)15-11-18-10-9-14(15)16/h2-12,19H,1H3
InChIKeyJCFRNVISFWJQTC-UHFFFAOYSA-N
XLogP4.32
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.33
LogP ≤ 54.32
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

8-nitro-N-(1-thiophen-2-ylethyl)isoquinolin-5-amine
CID 43397782
N-(3-methylbutan-2-yl)-8-nitroisoquinolin-5-amine
CID 43386249
N-[cyclopropyl(phenyl)methyl]-8-nitroisoquinolin-5-amine
CID 18133146
N-[1-(5-methylfuran-2-yl)ethyl]-8-nitroisoquinolin-5-amine
CID 43025717
N-butan-2-yl-8-nitroisoquinolin-5-amine
CID 43386182
2-[(8-nitroisoquinolin-5-yl)amino]butanoic acid
CID 43470187
4-methyl-3-[(8-nitroisoquinolin-5-yl)amino]pentan-1-ol
CID 103696573
N-[1-(5-fluoro-2-methoxyphenyl)ethyl]-8-nitroisoquinolin-5-amine
CID 112841056
N-(1-methylsulfinylpropan-2-yl)-5-nitroisoquinolin-8-amine
CID 103141912
3-[(5-nitroisoquinolin-8-yl)amino]butanoic acid
CID 103140216
2-methyl-3-[(8-nitroisoquinolin-5-yl)amino]propanoic acid
CID 62676610
N-(2,5-dimethylpyrrol-1-yl)-8-nitroisoquinolin-5-amine
CID 79108342

Frequently Asked Questions

What is the IUPAC name of 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine?
The IUPAC name of 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine (CID 78782964) is 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine.
What is the SMILES notation for 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine?
The canonical SMILES for 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine is CC(Nc1ccc([N+](=O)[O-])c2cnccc12)c1ccccc1.
What is the InChIKey of 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine?
The InChIKey is JCFRNVISFWJQTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2/c1-12(13-5-3-2-4-6-13)19-16-7-8-17(20(21)22)15-11-18-10-9-14(15)16/h2-12,19H,1H3.
What are the key properties of 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine?
8-nitro-N-(1-phenylethyl)isoquinolin-5-amine has a molecular weight of 293.33 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-nitro-N-(1-phenylethyl)isoquinolin-5-amine is sourced from PubChem (CID 78782964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).