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

C12H19NOS — CID 83985485

IUPAC1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
SMILESCCC(N)c1cc2c(s1)CCCC2OC
InChIInChI=1S/C12H19NOS/c1-3-9(13)12-7-8-10(14-2)5-4-6-11(8)15-12/h7,9-10H,3-6,13H2,1-2H3
InChIKeyYPDUDYRNXTVRPT-UHFFFAOYSA-N
MW225.36 g/mol
LogP3.18
Rot. Bonds3

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

1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine (PubChem CID 83985485) has the molecular formula C12H19NOS and a molecular weight of 225.36 g/mol. Its IUPAC name is 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine.

Molecular Properties

Compound Name1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
PubChem CID83985485
Molecular FormulaC12H19NOS
Molecular Weight225.36 g/mol
Exact Mass225.12
IUPAC Name1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine
SMILESCCC(N)c1cc2c(s1)CCCC2OC
InChIInChI=1S/C12H19NOS/c1-3-9(13)12-7-8-10(14-2)5-4-6-11(8)15-12/h7,9-10H,3-6,13H2,1-2H3
InChIKeyYPDUDYRNXTVRPT-UHFFFAOYSA-N
XLogP3.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.36
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine?
The IUPAC name of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine (CID 83985485) is 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine.
What is the SMILES notation for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine?
The canonical SMILES for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine is CCC(N)c1cc2c(s1)CCCC2OC.
What is the InChIKey of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine?
The InChIKey is YPDUDYRNXTVRPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NOS/c1-3-9(13)12-7-8-10(14-2)5-4-6-11(8)15-12/h7,9-10H,3-6,13H2,1-2H3.
What are the key properties of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine?
1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine has a molecular weight of 225.36 g/mol, XLogP of 3.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propan-1-amine is sourced from PubChem (CID 83985485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).