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

C14H23NOS — CID 83985542

IUPAC1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCCCC(N)c1cc2c(s1)CCCC2OCC
InChIInChI=1S/C14H23NOS/c1-3-6-11(15)14-9-10-12(16-4-2)7-5-8-13(10)17-14/h9,11-12H,3-8,15H2,1-2H3
InChIKeyVURNYCSFEVMEFY-UHFFFAOYSA-N
MW253.41 g/mol
LogP3.96
Rot. Bonds5

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

1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (PubChem CID 83985542) has the molecular formula C14H23NOS and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
PubChem CID83985542
Molecular FormulaC14H23NOS
Molecular Weight253.41 g/mol
Exact Mass253.15
IUPAC Name1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine
SMILESCCCC(N)c1cc2c(s1)CCCC2OCC
InChIInChI=1S/C14H23NOS/c1-3-6-11(15)14-9-10-12(16-4-2)7-5-8-13(10)17-14/h9,11-12H,3-8,15H2,1-2H3
InChIKeyVURNYCSFEVMEFY-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 53.96
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)butan-1-amine?
The IUPAC name of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine (CID 83985542) is 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine.
What is the SMILES notation for 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The canonical SMILES for 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine is CCCC(N)c1cc2c(s1)CCCC2OCC.
What is the InChIKey of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
The InChIKey is VURNYCSFEVMEFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NOS/c1-3-6-11(15)14-9-10-12(16-4-2)7-5-8-13(10)17-14/h9,11-12H,3-8,15H2,1-2H3.
What are the key properties of 1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine?
1-(4-ethoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-1-amine has a molecular weight of 253.41 g/mol, XLogP of 3.96, 5 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)butan-1-amine is sourced from PubChem (CID 83985542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).