8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine

C16H12N2O3 — CID 103139764

IUPAC8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine
SMILESNc1ccc(Oc2ccc3c(c2)OCO3)c2cnccc12
InChIInChI=1S/C16H12N2O3/c17-13-2-4-14(12-8-18-6-5-11(12)13)21-10-1-3-15-16(7-10)20-9-19-15/h1-8H,9,17H2
InChIKeyAJDWQOAKUHMAJB-UHFFFAOYSA-N
MW280.28 g/mol
LogP3.34
Rot. Bonds2

About 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine

8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine (PubChem CID 103139764) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine.

Molecular Properties

Compound Name8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine
PubChem CID103139764
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine
SMILESNc1ccc(Oc2ccc3c(c2)OCO3)c2cnccc12
InChIInChI=1S/C16H12N2O3/c17-13-2-4-14(12-8-18-6-5-11(12)13)21-10-1-3-15-16(7-10)20-9-19-15/h1-8H,9,17H2
InChIKeyAJDWQOAKUHMAJB-UHFFFAOYSA-N
XLogP3.34
TPSA66.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-(3-methylphenoxy)isoquinolin-5-amine
CID 103139672
[4-(5-aminoisoquinolin-8-yl)oxyphenyl]methanol
CID 103139931
2-(1,3-benzodioxol-5-yloxy)-4-bromoaniline
CID 65342101
2-(1,3-benzodioxol-5-yloxy)-4,5-dimethoxyaniline
CID 83005076
6-(1,3-benzodioxol-5-yloxy)-5-bromo-4-methylpyridin-3-amine
CID 104507278
8-(2-chloro-4-fluorophenoxy)isoquinolin-5-amine
CID 103139902
8-[(5-methyl-1H-pyrazol-3-yl)oxy]isoquinolin-5-amine
CID 103140085
6-(1,3-benzodioxol-5-yloxy)-5-methylpyridin-3-amine
CID 62476577
4-(1,3-benzodioxol-5-yloxy)pyrimidin-2-amine
CID 80881241
isoquinoline-5,8-diamine;hydrochloride
CID 75525603
(1R)-1-[4-(1,3-benzodioxol-5-yloxy)-3-bromophenyl]ethanamine
CID 78937691
3-(6-methoxy-1,3-benzodioxol-5-yl)pyridin-4-amine
CID 162632386

Frequently Asked Questions

What is the IUPAC name of 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine?
The IUPAC name of 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine (CID 103139764) is 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine.
What is the SMILES notation for 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine?
The canonical SMILES for 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine is Nc1ccc(Oc2ccc3c(c2)OCO3)c2cnccc12.
What is the InChIKey of 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine?
The InChIKey is AJDWQOAKUHMAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O3/c17-13-2-4-14(12-8-18-6-5-11(12)13)21-10-1-3-15-16(7-10)20-9-19-15/h1-8H,9,17H2.
What are the key properties of 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine?
8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine has a molecular weight of 280.28 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1,3-benzodioxol-5-yloxy)isoquinolin-5-amine is sourced from PubChem (CID 103139764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).