1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine

C14H20Cl2N2S — CID 112630214

IUPAC1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(CCSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H20Cl2N2S/c1-10(17)11-4-5-18(9-11)6-7-19-14-8-12(15)2-3-13(14)16/h2-3,8,10-11H,4-7,9,17H2,1H3
InChIKeyUTDGTEPZKPWBDL-UHFFFAOYSA-N
MW319.30 g/mol
LogP3.75
Rot. Bonds5

About 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine

1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine (PubChem CID 112630214) has the molecular formula C14H20Cl2N2S and a molecular weight of 319.30 g/mol. Its IUPAC name is 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine
PubChem CID112630214
Molecular FormulaC14H20Cl2N2S
Molecular Weight319.30 g/mol
Exact Mass318.07
IUPAC Name1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(CCSc2cc(Cl)ccc2Cl)C1
InChIInChI=1S/C14H20Cl2N2S/c1-10(17)11-4-5-18(9-11)6-7-19-14-8-12(15)2-3-13(14)16/h2-3,8,10-11H,4-7,9,17H2,1H3
InChIKeyUTDGTEPZKPWBDL-UHFFFAOYSA-N
XLogP3.75
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.30
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine (CID 112630214) is 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(CCSc2cc(Cl)ccc2Cl)C1.
What is the InChIKey of 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is UTDGTEPZKPWBDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl2N2S/c1-10(17)11-4-5-18(9-11)6-7-19-14-8-12(15)2-3-13(14)16/h2-3,8,10-11H,4-7,9,17H2,1H3.
What are the key properties of 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine?
1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 319.30 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[2-(2,5-dichlorophenyl)sulfanylethyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 112630214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).