4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline

C15H19N3S — CID 43646271

IUPAC4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C15H19N3S/c16-14-1-3-15(4-2-14)18-8-6-17(7-9-18)11-13-5-10-19-12-13/h1-5,10,12H,6-9,11,16H2
InChIKeyOUTAORYZDHWRCY-UHFFFAOYSA-N
MW273.41 g/mol
LogP2.65
Rot. Bonds3

About 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline

4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline (PubChem CID 43646271) has the molecular formula C15H19N3S and a molecular weight of 273.41 g/mol. Its IUPAC name is 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline
PubChem CID43646271
Molecular FormulaC15H19N3S
Molecular Weight273.41 g/mol
Exact Mass273.13
IUPAC Name4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline
SMILESNc1ccc(N2CCN(Cc3ccsc3)CC2)cc1
InChIInChI=1S/C15H19N3S/c16-14-1-3-15(4-2-14)18-8-6-17(7-9-18)11-13-5-10-19-12-13/h1-5,10,12H,6-9,11,16H2
InChIKeyOUTAORYZDHWRCY-UHFFFAOYSA-N
XLogP2.65
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.41
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 21331844
1-(thiophen-3-ylmethyl)azetidine
CID 131087701
4-(4-benzyl-1,4-diazepan-1-yl)aniline
CID 28809122
4-[4-[[3,5-bis(trifluoromethyl)phenyl]methyl]piperazin-1-yl]aniline
CID 142814908
4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline
CID 43461620
ethyl 4-(thiophen-3-ylmethyl)piperazine-1-carboxylate
CID 30981151
(4-amino-1H-pyrrol-2-yl)-[4-(thiophen-3-ylmethyl)piperazin-1-yl]methanone
CID 61140524
4-[4-[(4-benzylpiperazin-1-yl)methyl]piperidin-1-yl]aniline
CID 177362384
1-(thiophen-3-ylmethyl)pyrrolidin-3-ol
CID 62916311
2-[2-[4-(thiophen-3-ylmethyl)piperazin-1-yl]ethoxy]ethanol
CID 2842990
N-propan-2-yl-1-(thiophen-3-ylmethyl)piperidin-4-amine
CID 115882623
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]aniline
CID 135126748

Frequently Asked Questions

What is the IUPAC name of 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline?
The IUPAC name of 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline (CID 43646271) is 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline is Nc1ccc(N2CCN(Cc3ccsc3)CC2)cc1.
What is the InChIKey of 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline?
The InChIKey is OUTAORYZDHWRCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3S/c16-14-1-3-15(4-2-14)18-8-6-17(7-9-18)11-13-5-10-19-12-13/h1-5,10,12H,6-9,11,16H2.
What are the key properties of 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline?
4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline has a molecular weight of 273.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(thiophen-3-ylmethyl)piperazin-1-yl]aniline is sourced from PubChem (CID 43646271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).