3-piperidin-4-ylaniline

C11H16N2 — CID 22047909

IUPAC3-piperidin-4-ylaniline
SMILESNc1cccc(C2CCNCC2)c1
InChIInChI=1S/C11H16N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9,13H,4-7,12H2
InChIKeyXOVUFGGDEAHJLB-UHFFFAOYSA-N
MW176.26 g/mol
LogP1.74
Rot. Bonds1

About 3-piperidin-4-ylaniline

3-piperidin-4-ylaniline (PubChem CID 22047909) has the molecular formula C11H16N2 and a molecular weight of 176.26 g/mol. Its IUPAC name is 3-piperidin-4-ylaniline.

Molecular Properties

Compound Name3-piperidin-4-ylaniline
PubChem CID22047909
Molecular FormulaC11H16N2
Molecular Weight176.26 g/mol
Exact Mass176.13
IUPAC Name3-piperidin-4-ylaniline
SMILESNc1cccc(C2CCNCC2)c1
InChIInChI=1S/C11H16N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9,13H,4-7,12H2
InChIKeyXOVUFGGDEAHJLB-UHFFFAOYSA-N
XLogP1.74
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.26
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-piperidin-4-ylaniline?
The IUPAC name of 3-piperidin-4-ylaniline (CID 22047909) is 3-piperidin-4-ylaniline.
What is the SMILES notation for 3-piperidin-4-ylaniline?
The canonical SMILES for 3-piperidin-4-ylaniline is Nc1cccc(C2CCNCC2)c1.
What is the InChIKey of 3-piperidin-4-ylaniline?
The InChIKey is XOVUFGGDEAHJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2/c12-11-3-1-2-10(8-11)9-4-6-13-7-5-9/h1-3,8-9,13H,4-7,12H2.
What are the key properties of 3-piperidin-4-ylaniline?
3-piperidin-4-ylaniline has a molecular weight of 176.26 g/mol, XLogP of 1.74, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-piperidin-4-ylaniline is sourced from PubChem (CID 22047909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).