2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine

C14H23ClN2S — CID 113417089

IUPAC2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine
SMILESCC(C)(C)C1CCN(C(CN)c2cc(Cl)cs2)C1
InChIInChI=1S/C14H23ClN2S/c1-14(2,3)10-4-5-17(8-10)12(7-16)13-6-11(15)9-18-13/h6,9-10,12H,4-5,7-8,16H2,1-3H3
InChIKeyYNNRAXUDSKINNQ-UHFFFAOYSA-N
MW286.87 g/mol
LogP3.77
Rot. Bonds3

About 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine

2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine (PubChem CID 113417089) has the molecular formula C14H23ClN2S and a molecular weight of 286.87 g/mol. Its IUPAC name is 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine
PubChem CID113417089
Molecular FormulaC14H23ClN2S
Molecular Weight286.87 g/mol
Exact Mass286.13
IUPAC Name2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine
SMILESCC(C)(C)C1CCN(C(CN)c2cc(Cl)cs2)C1
InChIInChI=1S/C14H23ClN2S/c1-14(2,3)10-4-5-17(8-10)12(7-16)13-6-11(15)9-18-13/h6,9-10,12H,4-5,7-8,16H2,1-3H3
InChIKeyYNNRAXUDSKINNQ-UHFFFAOYSA-N
XLogP3.77
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.87
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine?
The IUPAC name of 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine (CID 113417089) is 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine is CC(C)(C)C1CCN(C(CN)c2cc(Cl)cs2)C1.
What is the InChIKey of 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine?
The InChIKey is YNNRAXUDSKINNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23ClN2S/c1-14(2,3)10-4-5-17(8-10)12(7-16)13-6-11(15)9-18-13/h6,9-10,12H,4-5,7-8,16H2,1-3H3.
What are the key properties of 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine?
2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine has a molecular weight of 286.87 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-tert-butylpyrrolidin-1-yl)-2-(4-chlorothiophen-2-yl)ethanamine is sourced from PubChem (CID 113417089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).