4-(3-piperidin-3-ylprop-2-ynyl)aniline

C14H18N2 — CID 54247628

IUPAC4-(3-piperidin-3-ylprop-2-ynyl)aniline
SMILESNc1ccc(CC#CC2CCCNC2)cc1
InChIInChI=1S/C14H18N2/c15-14-8-6-12(7-9-14)3-1-4-13-5-2-10-16-11-13/h6-9,13,16H,2-3,5,10-11,15H2
InChIKeyQUKGIBSWWODFKR-UHFFFAOYSA-N
MW214.31 g/mol
LogP1.81
Rot. Bonds1

About 4-(3-piperidin-3-ylprop-2-ynyl)aniline

4-(3-piperidin-3-ylprop-2-ynyl)aniline (PubChem CID 54247628) has the molecular formula C14H18N2 and a molecular weight of 214.31 g/mol. Its IUPAC name is 4-(3-piperidin-3-ylprop-2-ynyl)aniline.

Molecular Properties

Compound Name4-(3-piperidin-3-ylprop-2-ynyl)aniline
PubChem CID54247628
Molecular FormulaC14H18N2
Molecular Weight214.31 g/mol
Exact Mass214.15
IUPAC Name4-(3-piperidin-3-ylprop-2-ynyl)aniline
SMILESNc1ccc(CC#CC2CCCNC2)cc1
InChIInChI=1S/C14H18N2/c15-14-8-6-12(7-9-14)3-1-4-13-5-2-10-16-11-13/h6-9,13,16H,2-3,5,10-11,15H2
InChIKeyQUKGIBSWWODFKR-UHFFFAOYSA-N
XLogP1.81
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.31
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2-phenylethynyl)piperidine
CID 71302817
1-(3-piperidin-3-ylprop-2-ynyl)piperazine
CID 117269532
4-(azepan-3-ylmethyl)aniline
CID 131866248
3-pyrrolidin-3-ylprop-2-yn-1-amine
CID 117265022
2-(4-piperidin-3-yloxyphenyl)ethanamine
CID 165357730
3-[2-(3-chlorophenyl)ethynyl]piperidine
CID 141169044
1-(4-aminophenyl)-1-piperidin-3-ylethanol
CID 115032208
3-piperidin-3-ylprop-2-ynal
CID 117265475
N-[(4-aminophenyl)methyl]pyrrolidin-3-amine
CID 19853352
3-[4-(2,2-dimethylpropyl)phenyl]piperidine
CID 117335235
3-(3-methylbut-1-ynyl)piperidine
CID 118967292
2-[2-[(3S)-piperidin-3-yl]ethynyl]quinazoline
CID 90762543

Frequently Asked Questions

What is the IUPAC name of 4-(3-piperidin-3-ylprop-2-ynyl)aniline?
The IUPAC name of 4-(3-piperidin-3-ylprop-2-ynyl)aniline (CID 54247628) is 4-(3-piperidin-3-ylprop-2-ynyl)aniline.
What is the SMILES notation for 4-(3-piperidin-3-ylprop-2-ynyl)aniline?
The canonical SMILES for 4-(3-piperidin-3-ylprop-2-ynyl)aniline is Nc1ccc(CC#CC2CCCNC2)cc1.
What is the InChIKey of 4-(3-piperidin-3-ylprop-2-ynyl)aniline?
The InChIKey is QUKGIBSWWODFKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2/c15-14-8-6-12(7-9-14)3-1-4-13-5-2-10-16-11-13/h6-9,13,16H,2-3,5,10-11,15H2.
What are the key properties of 4-(3-piperidin-3-ylprop-2-ynyl)aniline?
4-(3-piperidin-3-ylprop-2-ynyl)aniline has a molecular weight of 214.31 g/mol, XLogP of 1.81, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-piperidin-3-ylprop-2-ynyl)aniline is sourced from PubChem (CID 54247628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).