1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine

C25H31N — CID 142081162

IUPAC1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine
SMILESCCCCC#CC(C)(c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H31N/c1-3-4-5-10-19-25(2,22-13-8-6-9-14-22)23-15-17-24(18-16-23)26-20-11-7-12-21-26/h6,8-9,13-18H,3-5,7,11-12,20-21H2,1-2H3
InChIKeyVOSRFOTWAMJZLY-UHFFFAOYSA-N
MW345.53 g/mol
LogP6.18
Rot. Bonds5

About 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine

1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine (PubChem CID 142081162) has the molecular formula C25H31N and a molecular weight of 345.53 g/mol. Its IUPAC name is 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine.

Molecular Properties

Compound Name1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine
PubChem CID142081162
Molecular FormulaC25H31N
Molecular Weight345.53 g/mol
Exact Mass345.25
IUPAC Name1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine
SMILESCCCCC#CC(C)(c1ccccc1)c1ccc(N2CCCCC2)cc1
InChIInChI=1S/C25H31N/c1-3-4-5-10-19-25(2,22-13-8-6-9-14-22)23-15-17-24(18-16-23)26-20-11-7-12-21-26/h6,8-9,13-18H,3-5,7,11-12,20-21H2,1-2H3
InChIKeyVOSRFOTWAMJZLY-UHFFFAOYSA-N
XLogP6.18
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.53
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-hydroxy-3-phenyl-N-(4-piperidin-1-ylphenyl)butanamide
CID 110024262
2-[4-(azepan-1-yl)phenyl]-2-methylpropan-1-amine
CID 28807053
5-phenylundec-6-yn-5-ol
CID 172639655
1-[4-(3,3,3-triphenylpropoxy)phenyl]piperidine
CID 67570623
ethoxyethane;1-phenylpiperidine
CID 174883082
N-heptyl-4-piperidin-1-ylaniline
CID 43715656
1,16-diazatricyclo[14.14.4.231,34]hexatriaconta-31,33,35-triene
CID 177496449
N-methyl-2-(4-piperidin-1-ylphenyl)propan-2-amine
CID 170240891
1-(4-pentylphenyl)pyrrolidine
CID 168512151
ethane;methanol;1-phenylpiperidine
CID 177175072
1-phenylundec-2-yne-1,1-diol
CID 166475568
1-(2-aminophenyl)-1-phenylhept-2-yn-1-ol
CID 23624790

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine?
The IUPAC name of 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine (CID 142081162) is 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine.
What is the SMILES notation for 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine?
The canonical SMILES for 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine is CCCCC#CC(C)(c1ccccc1)c1ccc(N2CCCCC2)cc1.
What is the InChIKey of 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine?
The InChIKey is VOSRFOTWAMJZLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N/c1-3-4-5-10-19-25(2,22-13-8-6-9-14-22)23-15-17-24(18-16-23)26-20-11-7-12-21-26/h6,8-9,13-18H,3-5,7,11-12,20-21H2,1-2H3.
What are the key properties of 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine?
1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine has a molecular weight of 345.53 g/mol, XLogP of 6.18, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-phenyloct-3-yn-2-yl)phenyl]piperidine is sourced from PubChem (CID 142081162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).