8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine

C15H9Cl3N2O — CID 103139705

IUPAC8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine
SMILESNc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c2cnccc12
InChIInChI=1S/C15H9Cl3N2O/c16-10-5-12(18)15(6-11(10)17)21-14-2-1-13(19)8-3-4-20-7-9(8)14/h1-7H,19H2
InChIKeyQIAQZIZKNBULCF-UHFFFAOYSA-N
MW339.61 g/mol
LogP5.57
Rot. Bonds2

About 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine

8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine (PubChem CID 103139705) has the molecular formula C15H9Cl3N2O and a molecular weight of 339.61 g/mol. Its IUPAC name is 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine.

Molecular Properties

Compound Name8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine
PubChem CID103139705
Molecular FormulaC15H9Cl3N2O
Molecular Weight339.61 g/mol
Exact Mass337.98
IUPAC Name8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine
SMILESNc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c2cnccc12
InChIInChI=1S/C15H9Cl3N2O/c16-10-5-12(18)15(6-11(10)17)21-14-2-1-13(19)8-3-4-20-7-9(8)14/h1-7H,19H2
InChIKeyQIAQZIZKNBULCF-UHFFFAOYSA-N
XLogP5.57
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.61
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

8-(2-chloro-4-fluorophenoxy)isoquinolin-5-amine
CID 103139902
8-(2,3-dichlorophenoxy)isoquinolin-5-amine
CID 103139757
8-(3,5-dichlorophenoxy)isoquinolin-5-amine
CID 103139890
8-(2-iodophenoxy)isoquinolin-5-amine
CID 103139878
8-chloroisoquinolin-5-amine
CID 53421157
5-(2,4,5-trichlorophenoxy)quinolin-8-amine
CID 43449630
8-(3-methylphenoxy)isoquinolin-5-amine
CID 103139672
8-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-5-amine
CID 103140085
5-(2-methoxy-4-methylphenoxy)isoquinolin-8-amine
CID 43448887
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
8-ethoxyisoquinolin-5-amine
CID 103139590
8-N-(3-chloro-4-methoxyphenyl)isoquinoline-5,8-diamine
CID 103136960

Frequently Asked Questions

What is the IUPAC name of 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine?
The IUPAC name of 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine (CID 103139705) is 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine.
What is the SMILES notation for 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine?
The canonical SMILES for 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine is Nc1ccc(Oc2cc(Cl)c(Cl)cc2Cl)c2cnccc12.
What is the InChIKey of 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine?
The InChIKey is QIAQZIZKNBULCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9Cl3N2O/c16-10-5-12(18)15(6-11(10)17)21-14-2-1-13(19)8-3-4-20-7-9(8)14/h1-7H,19H2.
What are the key properties of 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine?
8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine has a molecular weight of 339.61 g/mol, XLogP of 5.57, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2,4,5-trichlorophenoxy)isoquinolin-5-amine is sourced from PubChem (CID 103139705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).