1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine

C20H33NO — CID 2232435

IUPAC1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
SMILESCC(C)(C)c1ccc(OCCCCCCN2CCCC2)cc1
InChIInChI=1S/C20H33NO/c1-20(2,3)18-10-12-19(13-11-18)22-17-9-5-4-6-14-21-15-7-8-16-21/h10-13H,4-9,14-17H2,1-3H3
InChIKeyUOMPYEUCKBYCBZ-UHFFFAOYSA-N
MW303.49 g/mol
LogP5.02
Rot. Bonds8

About 1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine

1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine (PubChem CID 2232435) has the molecular formula C20H33NO and a molecular weight of 303.49 g/mol. Its IUPAC name is 1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine.

Molecular Properties

Compound Name1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
PubChem CID2232435
Molecular FormulaC20H33NO
Molecular Weight303.49 g/mol
Exact Mass303.26
IUPAC Name1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine
SMILESCC(C)(C)c1ccc(OCCCCCCN2CCCC2)cc1
InChIInChI=1S/C20H33NO/c1-20(2,3)18-10-12-19(13-11-18)22-17-9-5-4-6-14-21-15-7-8-16-21/h10-13H,4-9,14-17H2,1-3H3
InChIKeyUOMPYEUCKBYCBZ-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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Related Compounds

4-[6-(4-tert-butylphenoxy)hexyl]morpholine
CID 2238032
1-[4-[4-(2-methylbutan-2-yl)phenoxy]butyl]piperidine;oxalic acid
CID 2922263
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
1-[3-(4-tert-butylphenoxy)propyl]piperidine-4-carboxamide
CID 9443262
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919
1-[5-(4-phenylphenoxy)pentyl]pyrrolidine
CID 11857856
1-[4-(5-pyrrolidin-1-ylpentoxy)phenyl]ethanol
CID 11857382
1-[6-(4-phenylphenoxy)hexyl]piperidine
CID 155533744
1-[2-[2-(4-tert-butylphenoxy)ethoxy]ethyl]-4-methylpiperazine
CID 2270536
1-[2-[4-(2-methylbutan-2-yl)phenoxy]ethyl]piperidine
CID 70865812

Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine?
The IUPAC name of 1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine (CID 2232435) is 1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine.
What is the SMILES notation for 1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine?
The canonical SMILES for 1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine is CC(C)(C)c1ccc(OCCCCCCN2CCCC2)cc1.
What is the InChIKey of 1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine?
The InChIKey is UOMPYEUCKBYCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO/c1-20(2,3)18-10-12-19(13-11-18)22-17-9-5-4-6-14-21-15-7-8-16-21/h10-13H,4-9,14-17H2,1-3H3.
What are the key properties of 1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine?
1-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine 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-[6-(4-tert-butylphenoxy)hexyl]pyrrolidine is sourced from PubChem (CID 2232435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).