N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine

C13H20ClNOS — CID 2297369

IUPACN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNOS/c1-11(2)15-7-8-16-9-10-17-13-5-3-12(14)4-6-13/h3-6,11,15H,7-10H2,1-2H3
InChIKeyLIAIKEXLWCJQDH-UHFFFAOYSA-N
MW273.83 g/mol
LogP3.45
Rot. Bonds8

About N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine

N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine (PubChem CID 2297369) has the molecular formula C13H20ClNOS and a molecular weight of 273.83 g/mol. Its IUPAC name is N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine.

Molecular Properties

Compound NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine
PubChem CID2297369
Molecular FormulaC13H20ClNOS
Molecular Weight273.83 g/mol
Exact Mass273.10
IUPAC NameN-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine
SMILESCC(C)NCCOCCSc1ccc(Cl)cc1
InChIInChI=1S/C13H20ClNOS/c1-11(2)15-7-8-16-9-10-17-13-5-3-12(14)4-6-13/h3-6,11,15H,7-10H2,1-2H3
InChIKeyLIAIKEXLWCJQDH-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.83
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine?
The IUPAC name of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine (CID 2297369) is N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine.
What is the SMILES notation for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine?
The canonical SMILES for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine is CC(C)NCCOCCSc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine?
The InChIKey is LIAIKEXLWCJQDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNOS/c1-11(2)15-7-8-16-9-10-17-13-5-3-12(14)4-6-13/h3-6,11,15H,7-10H2,1-2H3.
What are the key properties of N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine?
N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine has a molecular weight of 273.83 g/mol, XLogP of 3.45, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-chlorophenyl)sulfanylethoxy]ethyl]propan-2-amine is sourced from PubChem (CID 2297369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).