3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline

C22H26N2 — CID 70079958

IUPAC3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline
SMILESNc1cccc(CC#CCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2/c23-22-11-6-10-20(18-22)9-4-5-14-24-15-12-21(13-16-24)17-19-7-2-1-3-8-19/h1-3,6-8,10-11,18,21H,9,12-17,23H2
InChIKeyHEUSEXXJKHSVLI-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.77
Rot. Bonds4

About 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline

3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline (PubChem CID 70079958) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline.

Molecular Properties

Compound Name3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline
PubChem CID70079958
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline
SMILESNc1cccc(CC#CCN2CCC(Cc3ccccc3)CC2)c1
InChIInChI=1S/C22H26N2/c23-22-11-6-10-20(18-22)9-4-5-14-24-15-12-21(13-16-24)17-19-7-2-1-3-8-19/h1-3,6-8,10-11,18,21H,9,12-17,23H2
InChIKeyHEUSEXXJKHSVLI-UHFFFAOYSA-N
XLogP3.77
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 ≤ 53.77
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'}

Analyze 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-benzylpiperidin-1-yl)but-2-yn-1-amine
CID 15329907
4-(4-benzylpiperidin-1-yl)but-2-yn-1-ol
CID 18621544
5-[3-(4-benzylpiperidin-1-yl)prop-1-ynyl]-2H-benzotriazole
CID 10640185
6-[(4-benzylpiperidin-1-yl)methyl]cyclohexa-1,5-dien-1-amine
CID 142103501
3-[3-(4-ethylpiperidin-1-yl)propyl]aniline
CID 113290630
[3-[4-(4-benzylpiperidin-1-yl)but-1-ynyl]phenyl]methanamine
CID 10759007
3-[(4-benzylpiperidin-1-yl)methyl]cyclopenta-1,3-dien-1-amine
CID 123498879
ethane;methyl 2-[4-[(3-aminophenyl)methyl]piperidin-1-yl]acetate
CID 144936692
4-benzyl-1-[(3-chlorophenyl)methyl]piperidine
CID 785748
4-(4-benzylpiperidin-1-yl)-3-fluoroaniline
CID 43346322
4-benzyl-1-(cyclopentylmethyl)piperidine
CID 82089376
2-(4-benzylpiperidin-1-yl)acetamide
CID 6465422

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline?
The IUPAC name of 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline (CID 70079958) is 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline.
What is the SMILES notation for 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline?
The canonical SMILES for 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline is Nc1cccc(CC#CCN2CCC(Cc3ccccc3)CC2)c1.
What is the InChIKey of 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline?
The InChIKey is HEUSEXXJKHSVLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2/c23-22-11-6-10-20(18-22)9-4-5-14-24-15-12-21(13-16-24)17-19-7-2-1-3-8-19/h1-3,6-8,10-11,18,21H,9,12-17,23H2.
What are the key properties of 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline?
3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline has a molecular weight of 318.46 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-benzylpiperidin-1-yl)but-2-ynyl]aniline is sourced from PubChem (CID 70079958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).