3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine

C21H35NO — CID 155554431

IUPAC3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine
SMILESCCC(C)(C)c1ccc(OCCCN2CCCC(C)(C)C2)cc1
InChIInChI=1S/C21H35NO/c1-6-21(4,5)18-9-11-19(12-10-18)23-16-8-15-22-14-7-13-20(2,3)17-22/h9-12H,6-8,13-17H2,1-5H3
InChIKeyNPIGORSEVGAOPM-UHFFFAOYSA-N
MW317.52 g/mol
LogP5.27
Rot. Bonds7

About 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine

3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine (PubChem CID 155554431) has the molecular formula C21H35NO and a molecular weight of 317.52 g/mol. Its IUPAC name is 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine.

Molecular Properties

Compound Name3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine
PubChem CID155554431
Molecular FormulaC21H35NO
Molecular Weight317.52 g/mol
Exact Mass317.27
IUPAC Name3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine
SMILESCCC(C)(C)c1ccc(OCCCN2CCCC(C)(C)C2)cc1
InChIInChI=1S/C21H35NO/c1-6-21(4,5)18-9-11-19(12-10-18)23-16-8-15-22-14-7-13-20(2,3)17-22/h9-12H,6-8,13-17H2,1-5H3
InChIKeyNPIGORSEVGAOPM-UHFFFAOYSA-N
XLogP5.27
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.52
LogP ≤ 55.27
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 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine?
The IUPAC name of 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine (CID 155554431) is 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine.
What is the SMILES notation for 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine?
The canonical SMILES for 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine is CCC(C)(C)c1ccc(OCCCN2CCCC(C)(C)C2)cc1.
What is the InChIKey of 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine?
The InChIKey is NPIGORSEVGAOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO/c1-6-21(4,5)18-9-11-19(12-10-18)23-16-8-15-22-14-7-13-20(2,3)17-22/h9-12H,6-8,13-17H2,1-5H3.
What are the key properties of 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine?
3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine has a molecular weight of 317.52 g/mol, XLogP of 5.27, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[3-[4-(2-methylbutan-2-yl)phenoxy]propyl]piperidine is sourced from PubChem (CID 155554431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).