N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

C15H21ClN2OS — CID 103080843

IUPACN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCN(C)CCOCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H21ClN2OS/c1-18(2)8-10-19-9-7-17-11-14-15(16)12-5-3-4-6-13(12)20-14/h3-6,17H,7-11H2,1-2H3
InChIKeyUAZNQBZRHGQABR-UHFFFAOYSA-N
MW312.87 g/mol
LogP3.22
Rot. Bonds8

About N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine

N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (PubChem CID 103080843) has the molecular formula C15H21ClN2OS and a molecular weight of 312.87 g/mol. Its IUPAC name is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.

Molecular Properties

Compound NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
PubChem CID103080843
Molecular FormulaC15H21ClN2OS
Molecular Weight312.87 g/mol
Exact Mass312.11
IUPAC NameN-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine
SMILESCN(C)CCOCCNCc1sc2ccccc2c1Cl
InChIInChI=1S/C15H21ClN2OS/c1-18(2)8-10-19-9-7-17-11-14-15(16)12-5-3-4-6-13(12)20-14/h3-6,17H,7-11H2,1-2H3
InChIKeyUAZNQBZRHGQABR-UHFFFAOYSA-N
XLogP3.22
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.87
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine 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-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The IUPAC name of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine (CID 103080843) is N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine.
What is the SMILES notation for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The canonical SMILES for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is CN(C)CCOCCNCc1sc2ccccc2c1Cl.
What is the InChIKey of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
The InChIKey is UAZNQBZRHGQABR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2OS/c1-18(2)8-10-19-9-7-17-11-14-15(16)12-5-3-4-6-13(12)20-14/h3-6,17H,7-11H2,1-2H3.
What are the key properties of N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine?
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine has a molecular weight of 312.87 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-1-benzothiophen-2-yl)methyl]-2-[2-(dimethylamino)ethoxy]ethanamine is sourced from PubChem (CID 103080843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).