4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline

C22H26N2 — CID 10710707

IUPAC4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline
SMILESNc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2/c23-22-11-9-19(10-12-22)6-4-5-15-24-16-13-21(14-17-24)18-20-7-2-1-3-8-20/h1-3,7-12,21H,5,13-18,23H2
InChIKeyZBDREQAUXIWPPQ-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.97
Rot. Bonds4

About 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline

4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline (PubChem CID 10710707) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline.

Molecular Properties

Compound Name4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline
PubChem CID10710707
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline
SMILESNc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C22H26N2/c23-22-11-9-19(10-12-22)6-4-5-15-24-16-13-21(14-17-24)18-20-7-2-1-3-8-20/h1-3,7-12,21H,5,13-18,23H2
InChIKeyZBDREQAUXIWPPQ-UHFFFAOYSA-N
XLogP3.97
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline?
The IUPAC name of 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline (CID 10710707) is 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline.
What is the SMILES notation for 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline?
The canonical SMILES for 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline is Nc1ccc(C#CCCN2CCC(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline?
The InChIKey is ZBDREQAUXIWPPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2/c23-22-11-9-19(10-12-22)6-4-5-15-24-16-13-21(14-17-24)18-20-7-2-1-3-8-20/h1-3,7-12,21H,5,13-18,23H2.
What are the key properties of 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline?
4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline has a molecular weight of 318.46 g/mol, XLogP of 3.97, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]aniline is sourced from PubChem (CID 10710707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).