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

C17H18N2OS — CID 135145292

IUPAC3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C17H18N2OS/c1-18-9-8-16(17-6-3-11-21-17)20-15-5-2-4-13-12-19-10-7-14(13)15/h2-7,10-12,16,18H,8-9H2,1H3
InChIKeyMENDFCYVYYBFRD-UHFFFAOYSA-N
MW298.41 g/mol
LogP4.03
Rot. Bonds6

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

3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine (PubChem CID 135145292) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is 3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine.

Molecular Properties

Compound Name3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
PubChem CID135145292
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC Name3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine
SMILESCNCCC(Oc1cccc2cnccc12)c1cccs1
InChIInChI=1S/C17H18N2OS/c1-18-9-8-16(17-6-3-11-21-17)20-15-5-2-4-13-12-19-10-7-14(13)15/h2-7,10-12,16,18H,8-9H2,1H3
InChIKeyMENDFCYVYYBFRD-UHFFFAOYSA-N
XLogP4.03
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 54.03
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-N-methyl-3-thiophen-2-ylpropan-1-amine?
The IUPAC name of 3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine (CID 135145292) is 3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine.
What is the SMILES notation for 3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
The canonical SMILES for 3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine is CNCCC(Oc1cccc2cnccc12)c1cccs1.
What is the InChIKey of 3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
The InChIKey is MENDFCYVYYBFRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-18-9-8-16(17-6-3-11-21-17)20-15-5-2-4-13-12-19-10-7-14(13)15/h2-7,10-12,16,18H,8-9H2,1H3.
What are the key properties of 3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine?
3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine has a molecular weight of 298.41 g/mol, XLogP of 4.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isoquinolin-5-yloxy-N-methyl-3-thiophen-2-ylpropan-1-amine is sourced from PubChem (CID 135145292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).