1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine

C16H29N3S — CID 63603320

IUPAC1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine
SMILESCCC(N)C(c1sccc1C)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H29N3S/c1-6-13(17)14(15-12(2)7-10-20-15)19-9-8-18(5)16(3,4)11-19/h7,10,13-14H,6,8-9,11,17H2,1-5H3
InChIKeyGWVDRYOQIJZODP-UHFFFAOYSA-N
MW295.50 g/mol
LogP2.86
Rot. Bonds4

About 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine

1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine (PubChem CID 63603320) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine
PubChem CID63603320
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC Name1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine
SMILESCCC(N)C(c1sccc1C)N1CCN(C)C(C)(C)C1
InChIInChI=1S/C16H29N3S/c1-6-13(17)14(15-12(2)7-10-20-15)19-9-8-18(5)16(3,4)11-19/h7,10,13-14H,6,8-9,11,17H2,1-5H3
InChIKeyGWVDRYOQIJZODP-UHFFFAOYSA-N
XLogP2.86
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine?
The IUPAC name of 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine (CID 63603320) is 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine.
What is the SMILES notation for 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine?
The canonical SMILES for 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine is CCC(N)C(c1sccc1C)N1CCN(C)C(C)(C)C1.
What is the InChIKey of 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine?
The InChIKey is GWVDRYOQIJZODP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-6-13(17)14(15-12(2)7-10-20-15)19-9-8-18(5)16(3,4)11-19/h7,10,13-14H,6,8-9,11,17H2,1-5H3.
What are the key properties of 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine?
1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine has a molecular weight of 295.50 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylthiophen-2-yl)-1-(3,3,4-trimethylpiperazin-1-yl)butan-2-amine is sourced from PubChem (CID 63603320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).