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

C21H24N2 — CID 18427933

IUPAC2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline
SMILESNc1ccccc1C#CCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H24N2/c22-21-12-5-4-10-20(21)11-6-7-15-23-16-13-19(14-17-23)18-8-2-1-3-9-18/h1-5,8-10,12,19H,7,13-17,22H2
InChIKeyUAZSCOFMJCDPOP-UHFFFAOYSA-N
MW304.44 g/mol
LogP3.89
Rot. Bonds3

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

2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline (PubChem CID 18427933) has the molecular formula C21H24N2 and a molecular weight of 304.44 g/mol. Its IUPAC name is 2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline.

Molecular Properties

Compound Name2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline
PubChem CID18427933
Molecular FormulaC21H24N2
Molecular Weight304.44 g/mol
Exact Mass304.19
IUPAC Name2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline
SMILESNc1ccccc1C#CCCN1CCC(c2ccccc2)CC1
InChIInChI=1S/C21H24N2/c22-21-12-5-4-10-20(21)11-6-7-15-23-16-13-19(14-17-23)18-8-2-1-3-9-18/h1-5,8-10,12,19H,7,13-17,22H2
InChIKeyUAZSCOFMJCDPOP-UHFFFAOYSA-N
XLogP3.89
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.44
LogP ≤ 53.89
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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Related Compounds

4-phenyl-1-(4-phenylbut-3-ynyl)piperidine
CID 18427959
1-(2-chloroethyl)-4-phenylpiperidine
CID 13195407
4-phenyl-1-(2-phenylethyl)piperidine
CID 54327803
3-[4-(4-aminophenyl)piperidin-1-yl]propanenitrile
CID 89306197
2-[4-((1,2,3,4,5,6-13C6)cyclohexatrienyl)(3,4,5-13C3)azinan-1-yl]-1,1,2,2-tetradeuterio(113C)ethanamine
CID 89308417
2-(4-phenylpiperidin-1-yl)aniline
CID 139916911
1-(2-chloroethyl)-3-phenylpyrrolidine
CID 62133780
4-(4-methylphenyl)-1-[4-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]but-3-ynyl]piperidine
CID 142932597
4-[2-(4-phenylpiperidin-1-yl)ethyl]phenol
CID 14819324
4-phenyl-1-(3-phenylbutyl)piperidine
CID 54520789
4-phenyl-1-(2-piperidin-4-ylethyl)piperidine
CID 68767972
3-fluoro-2-[(3-phenylpyrrolidin-1-yl)methyl]aniline
CID 63330761

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline?
The IUPAC name of 2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline (CID 18427933) is 2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline.
What is the SMILES notation for 2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline?
The canonical SMILES for 2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline is Nc1ccccc1C#CCCN1CCC(c2ccccc2)CC1.
What is the InChIKey of 2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline?
The InChIKey is UAZSCOFMJCDPOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2/c22-21-12-5-4-10-20(21)11-6-7-15-23-16-13-19(14-17-23)18-8-2-1-3-9-18/h1-5,8-10,12,19H,7,13-17,22H2.
What are the key properties of 2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline?
2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline has a molecular weight of 304.44 g/mol, XLogP of 3.89, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-phenylpiperidin-1-yl)but-1-ynyl]aniline is sourced from PubChem (CID 18427933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).