4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline

C17H23N3S — CID 43461620

IUPAC4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline
SMILESCCc1ccc(CN2CCN(c3ccc(N)cc3)CC2)s1
InChIInChI=1S/C17H23N3S/c1-2-16-7-8-17(21-16)13-19-9-11-20(12-10-19)15-5-3-14(18)4-6-15/h3-8H,2,9-13,18H2,1H3
InChIKeyLTHFJFJKEASPOR-UHFFFAOYSA-N
MW301.46 g/mol
LogP3.21
Rot. Bonds4

About 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline

4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline (PubChem CID 43461620) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline.

Molecular Properties

Compound Name4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline
PubChem CID43461620
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline
SMILESCCc1ccc(CN2CCN(c3ccc(N)cc3)CC2)s1
InChIInChI=1S/C17H23N3S/c1-2-16-7-8-17(21-16)13-19-9-11-20(12-10-19)15-5-3-14(18)4-6-15/h3-8H,2,9-13,18H2,1H3
InChIKeyLTHFJFJKEASPOR-UHFFFAOYSA-N
XLogP3.21
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline?
The IUPAC name of 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline (CID 43461620) is 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline.
What is the SMILES notation for 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline?
The canonical SMILES for 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline is CCc1ccc(CN2CCN(c3ccc(N)cc3)CC2)s1.
What is the InChIKey of 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline?
The InChIKey is LTHFJFJKEASPOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3S/c1-2-16-7-8-17(21-16)13-19-9-11-20(12-10-19)15-5-3-14(18)4-6-15/h3-8H,2,9-13,18H2,1H3.
What are the key properties of 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline?
4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline has a molecular weight of 301.46 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(5-ethylthiophen-2-yl)methyl]piperazin-1-yl]aniline is sourced from PubChem (CID 43461620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).