1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine

C16H28BrN3S — CID 62774399

IUPAC1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine
SMILESCCC(N)C(c1cc(Br)cs1)N1CCN(C(C)CC)CC1
InChIInChI=1S/C16H28BrN3S/c1-4-12(3)19-6-8-20(9-7-19)16(14(18)5-2)15-10-13(17)11-21-15/h10-12,14,16H,4-9,18H2,1-3H3
InChIKeyHIFQHDVQRLKASF-UHFFFAOYSA-N
MW374.39 g/mol
LogP3.71
Rot. Bonds6

About 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine

1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine (PubChem CID 62774399) has the molecular formula C16H28BrN3S and a molecular weight of 374.39 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine
PubChem CID62774399
Molecular FormulaC16H28BrN3S
Molecular Weight374.39 g/mol
Exact Mass373.12
IUPAC Name1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine
SMILESCCC(N)C(c1cc(Br)cs1)N1CCN(C(C)CC)CC1
InChIInChI=1S/C16H28BrN3S/c1-4-12(3)19-6-8-20(9-7-19)16(14(18)5-2)15-10-13(17)11-21-15/h10-12,14,16H,4-9,18H2,1-3H3
InChIKeyHIFQHDVQRLKASF-UHFFFAOYSA-N
XLogP3.71
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine (CID 62774399) is 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine is CCC(N)C(c1cc(Br)cs1)N1CCN(C(C)CC)CC1.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine?
The InChIKey is HIFQHDVQRLKASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28BrN3S/c1-4-12(3)19-6-8-20(9-7-19)16(14(18)5-2)15-10-13(17)11-21-15/h10-12,14,16H,4-9,18H2,1-3H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine?
1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine has a molecular weight of 374.39 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-(4-butan-2-ylpiperazin-1-yl)butan-2-amine is sourced from PubChem (CID 62774399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).