2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine

C14H22BrNOS — CID 114263726

IUPAC2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine
SMILESCCN(CCOCCBr)CCSc1ccccc1
InChIInChI=1S/C14H22BrNOS/c1-2-16(9-12-17-11-8-15)10-13-18-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyBSRIJBQAXFHHNT-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.51
Rot. Bonds10

About 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine

2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine (PubChem CID 114263726) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine.

Molecular Properties

Compound Name2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine
PubChem CID114263726
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC Name2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine
SMILESCCN(CCOCCBr)CCSc1ccccc1
InChIInChI=1S/C14H22BrNOS/c1-2-16(9-12-17-11-8-15)10-13-18-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3
InChIKeyBSRIJBQAXFHHNT-UHFFFAOYSA-N
XLogP3.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine?
The IUPAC name of 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine (CID 114263726) is 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine.
What is the SMILES notation for 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine?
The canonical SMILES for 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine is CCN(CCOCCBr)CCSc1ccccc1.
What is the InChIKey of 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine?
The InChIKey is BSRIJBQAXFHHNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-2-16(9-12-17-11-8-15)10-13-18-14-6-4-3-5-7-14/h3-7H,2,8-13H2,1H3.
What are the key properties of 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine?
2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine has a molecular weight of 332.31 g/mol, XLogP of 3.51, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromoethoxy)-N-ethyl-N-(2-phenylsulfanylethyl)ethanamine is sourced from PubChem (CID 114263726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).