1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine

C20H33NO — CID 2296540

IUPAC1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine
SMILESCCC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1
InChIInChI=1S/C20H33NO/c1-4-20(2,3)18-10-12-19(13-11-18)22-17-9-8-16-21-14-6-5-7-15-21/h10-13H,4-9,14-17H2,1-3H3
InChIKeyNLVYWCRLGFDESU-UHFFFAOYSA-N
MW303.49 g/mol
LogP5.02
Rot. Bonds8

About 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine

1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine (PubChem CID 2296540) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine.

Molecular Properties

Compound Name1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine
PubChem CID2296540
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine
SMILESCCC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1
InChIInChI=1S/C20H33NO/c1-4-20(2,3)18-10-12-19(13-11-18)22-17-9-8-16-21-14-6-5-7-15-21/h10-13H,4-9,14-17H2,1-3H3
InChIKeyNLVYWCRLGFDESU-UHFFFAOYSA-N
XLogP5.02
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.49
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine?
The IUPAC name of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine (CID 2296540) is 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine.
What is the SMILES notation for 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine?
The canonical SMILES for 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine is CCC(C)(C)c1ccc(OCCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine?
The InChIKey is NLVYWCRLGFDESU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO/c1-4-20(2,3)18-10-12-19(13-11-18)22-17-9-8-16-21-14-6-5-7-15-21/h10-13H,4-9,14-17H2,1-3H3.
What are the key properties of 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine?
1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine has a molecular weight of 303.49 g/mol, XLogP of 5.02, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine is sourced from PubChem (CID 2296540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).