3-piperazin-2-ylaniline

C10H15N3 — CID 45099675

IUPAC3-piperazin-2-ylaniline
SMILESNc1cccc(C2CNCCN2)c1
InChIInChI=1S/C10H15N3/c11-9-3-1-2-8(6-9)10-7-12-4-5-13-10/h1-3,6,10,12-13H,4-5,7,11H2
InChIKeyDWGPGDDOMABLQW-UHFFFAOYSA-N
MW177.25 g/mol
LogP0.50
Rot. Bonds1

About 3-piperazin-2-ylaniline

3-piperazin-2-ylaniline (PubChem CID 45099675) has the molecular formula C10H15N3 and a molecular weight of 177.25 g/mol. Its IUPAC name is 3-piperazin-2-ylaniline.

Molecular Properties

Compound Name3-piperazin-2-ylaniline
PubChem CID45099675
Molecular FormulaC10H15N3
Molecular Weight177.25 g/mol
Exact Mass177.13
IUPAC Name3-piperazin-2-ylaniline
SMILESNc1cccc(C2CNCCN2)c1
InChIInChI=1S/C10H15N3/c11-9-3-1-2-8(6-9)10-7-12-4-5-13-10/h1-3,6,10,12-13H,4-5,7,11H2
InChIKeyDWGPGDDOMABLQW-UHFFFAOYSA-N
XLogP0.50
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.25
LogP ≤ 50.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-piperazin-2-ylaniline?
The IUPAC name of 3-piperazin-2-ylaniline (CID 45099675) is 3-piperazin-2-ylaniline.
What is the SMILES notation for 3-piperazin-2-ylaniline?
The canonical SMILES for 3-piperazin-2-ylaniline is Nc1cccc(C2CNCCN2)c1.
What is the InChIKey of 3-piperazin-2-ylaniline?
The InChIKey is DWGPGDDOMABLQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3/c11-9-3-1-2-8(6-9)10-7-12-4-5-13-10/h1-3,6,10,12-13H,4-5,7,11H2.
What are the key properties of 3-piperazin-2-ylaniline?
3-piperazin-2-ylaniline has a molecular weight of 177.25 g/mol, XLogP of 0.50, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperazin-2-ylaniline is sourced from PubChem (CID 45099675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).