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

C13H21NOS — CID 83985499

IUPAC1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine
SMILESCCC(N)Cc1cc2c(s1)CCCC2OC
InChIInChI=1S/C13H21NOS/c1-3-9(14)7-10-8-11-12(15-2)5-4-6-13(11)16-10/h8-9,12H,3-7,14H2,1-2H3
InChIKeyCWDNAUYZFBTGHP-UHFFFAOYSA-N
MW239.38 g/mol
LogP3.05
Rot. Bonds4

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

1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine (PubChem CID 83985499) has the molecular formula C13H21NOS and a molecular weight of 239.38 g/mol. Its IUPAC name is 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine
PubChem CID83985499
Molecular FormulaC13H21NOS
Molecular Weight239.38 g/mol
Exact Mass239.13
IUPAC Name1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine
SMILESCCC(N)Cc1cc2c(s1)CCCC2OC
InChIInChI=1S/C13H21NOS/c1-3-9(14)7-10-8-11-12(15-2)5-4-6-13(11)16-10/h8-9,12H,3-7,14H2,1-2H3
InChIKeyCWDNAUYZFBTGHP-UHFFFAOYSA-N
XLogP3.05
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 ≤ 53.05
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)butan-2-amine?
The IUPAC name of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine (CID 83985499) is 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine.
What is the SMILES notation for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine?
The canonical SMILES for 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine is CCC(N)Cc1cc2c(s1)CCCC2OC.
What is the InChIKey of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine?
The InChIKey is CWDNAUYZFBTGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NOS/c1-3-9(14)7-10-8-11-12(15-2)5-4-6-13(11)16-10/h8-9,12H,3-7,14H2,1-2H3.
What are the key properties of 1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine?
1-(4-methoxy-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)butan-2-amine has a molecular weight of 239.38 g/mol, XLogP of 3.05, 4 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)butan-2-amine is sourced from PubChem (CID 83985499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).