N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine

C13H19NS — CID 105108662

IUPACN-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
SMILESC=CCC(NC)C1CCCc2sccc21
InChIInChI=1S/C13H19NS/c1-3-5-12(14-2)10-6-4-7-13-11(10)8-9-15-13/h3,8-10,12,14H,1,4-7H2,2H3
InChIKeyZNKAUBPEXLURFK-UHFFFAOYSA-N
MW221.37 g/mol
LogP3.33
Rot. Bonds4

About N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine

N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine (PubChem CID 105108662) has the molecular formula C13H19NS and a molecular weight of 221.37 g/mol. Its IUPAC name is N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine.

Molecular Properties

Compound NameN-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
PubChem CID105108662
Molecular FormulaC13H19NS
Molecular Weight221.37 g/mol
Exact Mass221.12
IUPAC NameN-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine
SMILESC=CCC(NC)C1CCCc2sccc21
InChIInChI=1S/C13H19NS/c1-3-5-12(14-2)10-6-4-7-13-11(10)8-9-15-13/h3,8-10,12,14H,1,4-7H2,2H3
InChIKeyZNKAUBPEXLURFK-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-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-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine?
The IUPAC name of N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine (CID 105108662) is N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine.
What is the SMILES notation for N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine?
The canonical SMILES for N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine is C=CCC(NC)C1CCCc2sccc21.
What is the InChIKey of N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine?
The InChIKey is ZNKAUBPEXLURFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NS/c1-3-5-12(14-2)10-6-4-7-13-11(10)8-9-15-13/h3,8-10,12,14H,1,4-7H2,2H3.
What are the key properties of N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine?
N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine has a molecular weight of 221.37 g/mol, XLogP of 3.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-4-yl)but-3-en-1-amine is sourced from PubChem (CID 105108662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).