3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine

C16H16N2OS — CID 135145342

IUPAC3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESNCCC(Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C16H16N2OS/c17-8-6-15(16-5-2-10-20-16)19-14-4-1-3-12-11-18-9-7-13(12)14/h1-5,7,9-11,15H,6,8,17H2
InChIKeyPDBWSUCTAPCRIH-UHFFFAOYSA-N
MW284.38 g/mol
LogP3.77
Rot. Bonds5

About 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine

3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine (PubChem CID 135145342) has the molecular formula C16H16N2OS and a molecular weight of 284.38 g/mol. Its IUPAC name is 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
PubChem CID135145342
Molecular FormulaC16H16N2OS
Molecular Weight284.38 g/mol
Exact Mass284.10
IUPAC Name3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine
SMILESNCCC(Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C16H16N2OS/c17-8-6-15(16-5-2-10-20-16)19-14-4-1-3-12-11-18-9-7-13(12)14/h1-5,7,9-11,15H,6,8,17H2
InChIKeyPDBWSUCTAPCRIH-UHFFFAOYSA-N
XLogP3.77
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine (CID 135145342) is 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine is NCCC(Oc1cccc2cnccc12)c1cccs1.
What is the InChIKey of 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
The InChIKey is PDBWSUCTAPCRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2OS/c17-8-6-15(16-5-2-10-20-16)19-14-4-1-3-12-11-18-9-7-13(12)14/h1-5,7,9-11,15H,6,8,17H2.
What are the key properties of 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine?
3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine has a molecular weight of 284.38 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-5-yloxy-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 135145342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).