1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine

C16H19BrN2S — CID 6456260

IUPAC1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(Cc3cc(Br)cs3)CC2)cc1
InChIInChI=1S/C16H19BrN2S/c1-13-2-4-15(5-3-13)19-8-6-18(7-9-19)11-16-10-14(17)12-20-16/h2-5,10,12H,6-9,11H2,1H3
InChIKeyFXGIEOGVPULZLV-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.14
Rot. Bonds3

About 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine

1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine (PubChem CID 6456260) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine
PubChem CID6456260
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC Name1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine
SMILESCc1ccc(N2CCN(Cc3cc(Br)cs3)CC2)cc1
InChIInChI=1S/C16H19BrN2S/c1-13-2-4-15(5-3-13)19-8-6-18(7-9-19)11-16-10-14(17)12-20-16/h2-5,10,12H,6-9,11H2,1H3
InChIKeyFXGIEOGVPULZLV-UHFFFAOYSA-N
XLogP4.14
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl]-4-(3-methoxyphenyl)piperazine
CID 1375734
1-[(4-bromothiophen-2-yl)methyl]-4-methylpiperazine
CID 677218
1-[(4-methylfuran-2-yl)methyl]-4-(4-methylphenyl)piperazine
CID 22762590
1-[1-[(4-bromothiophen-2-yl)methyl]piperidin-4-yl]ethanamine
CID 63594782
4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
1-[(4-bromothiophen-2-yl)methyl]-4-(4-chlorophenyl)piperazin-1-ium
CID 6962456
1-[(4-bromothiophen-2-yl)methyl]-4-methylpyrrolidin-3-ol
CID 130770047
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748
1-[(4-bromothiophen-2-yl)methyl]-3-ethylpiperidin-4-ol
CID 114510889
1-(4-methylphenyl)-4-(1H-pyrazol-5-ylmethyl)piperazine
CID 171622315
1-(4-methylphenyl)-4-(1H-pyrrol-3-ylmethyl)piperazine
CID 19958485
1-(4-methylphenyl)-4-[(4-propan-2-ylphenyl)methyl]piperazine
CID 1375687

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine (CID 6456260) is 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine is Cc1ccc(N2CCN(Cc3cc(Br)cs3)CC2)cc1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine?
The InChIKey is FXGIEOGVPULZLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c1-13-2-4-15(5-3-13)19-8-6-18(7-9-19)11-16-10-14(17)12-20-16/h2-5,10,12H,6-9,11H2,1H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine?
1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine has a molecular weight of 351.31 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl]-4-(4-methylphenyl)piperazine is sourced from PubChem (CID 6456260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).