1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine

C13H21NOS — CID 83985541

IUPAC1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
SMILESCCOC1CCCc2sc(C(N)CC)cc21
InChIInChI=1S/C13H21NOS/c1-3-10(14)13-8-9-11(15-4-2)6-5-7-12(9)16-13/h8,10-11H,3-7,14H2,1-2H3
InChIKeyJTHSWBRRHVUHOK-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.57
Rot. Bonds4

About 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine

1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine (PubChem CID 83985541) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
PubChem CID83985541
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
SMILESCCOC1CCCc2sc(C(N)CC)cc21
InChIInChI=1S/C13H21NOS/c1-3-10(14)13-8-9-11(15-4-2)6-5-7-12(9)16-13/h8,10-11H,3-7,14H2,1-2H3
InChIKeyJTHSWBRRHVUHOK-UHFFFAOYSA-N
XLogP3.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.38
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine?
The IUPAC name of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine (CID 83985541) is 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine.
What is the SMILES notation for 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine?
The canonical SMILES for 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine is CCOC1CCCc2sc(C(N)CC)cc21.
What is the InChIKey of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine?
The InChIKey is JTHSWBRRHVUHOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-10(14)13-8-9-11(15-4-2)6-5-7-12(9)16-13/h8,10-11H,3-7,14H2,1-2H3.
What are the key properties of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine?
1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine has a molecular weight of 239.38 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 83985541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).