N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

C13H19NOS — CID 81333010

IUPACN-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCOCCC(C)NC1CSc2ccccc21
InChIInChI=1S/C13H19NOS/c1-10(7-8-15-2)14-12-9-16-13-6-4-3-5-11(12)13/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyXMEUPLJGOPZQHA-UHFFFAOYSA-N
MW237.37 g/mol
LogP2.85
Rot. Bonds5

About N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine

N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (PubChem CID 81333010) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.

Molecular Properties

Compound NameN-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
PubChem CID81333010
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC NameN-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine
SMILESCOCCC(C)NC1CSc2ccccc21
InChIInChI=1S/C13H19NOS/c1-10(7-8-15-2)14-12-9-16-13-6-4-3-5-11(12)13/h3-6,10,12,14H,7-9H2,1-2H3
InChIKeyXMEUPLJGOPZQHA-UHFFFAOYSA-N
XLogP2.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The IUPAC name of N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine (CID 81333010) is N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine.
What is the SMILES notation for N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The canonical SMILES for N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is COCCC(C)NC1CSc2ccccc21.
What is the InChIKey of N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
The InChIKey is XMEUPLJGOPZQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-10(7-8-15-2)14-12-9-16-13-6-4-3-5-11(12)13/h3-6,10,12,14H,7-9H2,1-2H3.
What are the key properties of N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine?
N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine has a molecular weight of 237.37 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxybutan-2-yl)-2,3-dihydro-1-benzothiophen-3-amine is sourced from PubChem (CID 81333010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).