1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride

C11H18ClNOS — CID 50988599

IUPAC1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride
SMILESCOCCSc1ccc(C(C)N)cc1.Cl
InChIInChI=1S/C11H17NOS.ClH/c1-9(12)10-3-5-11(6-4-10)14-8-7-13-2;/h3-6,9H,7-8,12H2,1-2H3;1H
InChIKeyVZYZYXIWRIALLO-UHFFFAOYSA-N
MW247.79 g/mol
LogP2.87
Rot. Bonds5

About 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride

1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride (PubChem CID 50988599) has the molecular formula C11H18ClNOS and a molecular weight of 247.79 g/mol. Its IUPAC name is 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride
PubChem CID50988599
Molecular FormulaC11H18ClNOS
Molecular Weight247.79 g/mol
Exact Mass247.08
IUPAC Name1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride
SMILESCOCCSc1ccc(C(C)N)cc1.Cl
InChIInChI=1S/C11H17NOS.ClH/c1-9(12)10-3-5-11(6-4-10)14-8-7-13-2;/h3-6,9H,7-8,12H2,1-2H3;1H
InChIKeyVZYZYXIWRIALLO-UHFFFAOYSA-N
XLogP2.87
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride 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 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride?
The IUPAC name of 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride (CID 50988599) is 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride.
What is the SMILES notation for 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride?
The canonical SMILES for 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride is COCCSc1ccc(C(C)N)cc1.Cl.
What is the InChIKey of 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride?
The InChIKey is VZYZYXIWRIALLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NOS.ClH/c1-9(12)10-3-5-11(6-4-10)14-8-7-13-2;/h3-6,9H,7-8,12H2,1-2H3;1H.
What are the key properties of 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride?
1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride has a molecular weight of 247.79 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-methoxyethylsulfanyl)phenyl]ethanamine;hydrochloride is sourced from PubChem (CID 50988599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).