1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine

C13H23N3S — CID 113279454

IUPAC1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CC(N)c2cccs2)CC1(C)C
InChIInChI=1S/C13H23N3S/c1-13(2)10-16(7-6-15(13)3)9-11(14)12-5-4-8-17-12/h4-5,8,11H,6-7,9-10,14H2,1-3H3
InChIKeyJTHAPDZJQDKNIR-UHFFFAOYSA-N
MW253.41 g/mol
LogP1.77
Rot. Bonds3

About 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine

1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine (PubChem CID 113279454) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine.

Molecular Properties

Compound Name1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
PubChem CID113279454
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine
SMILESCN1CCN(CC(N)c2cccs2)CC1(C)C
InChIInChI=1S/C13H23N3S/c1-13(2)10-16(7-6-15(13)3)9-11(14)12-5-4-8-17-12/h4-5,8,11H,6-7,9-10,14H2,1-3H3
InChIKeyJTHAPDZJQDKNIR-UHFFFAOYSA-N
XLogP1.77
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
The IUPAC name of 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine (CID 113279454) is 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine.
What is the SMILES notation for 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
The canonical SMILES for 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine is CN1CCN(CC(N)c2cccs2)CC1(C)C.
What is the InChIKey of 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
The InChIKey is JTHAPDZJQDKNIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-13(2)10-16(7-6-15(13)3)9-11(14)12-5-4-8-17-12/h4-5,8,11H,6-7,9-10,14H2,1-3H3.
What are the key properties of 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine?
1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine has a molecular weight of 253.41 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-2-yl-2-(3,3,4-trimethylpiperazin-1-yl)ethanamine is sourced from PubChem (CID 113279454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).