1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine

C17H27NO — CID 2059024

IUPAC1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine
SMILESCC(C)(C)c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C17H27NO/c1-17(2,3)15-7-9-16(10-8-15)19-14-6-13-18-11-4-5-12-18/h7-10H,4-6,11-14H2,1-3H3
InChIKeyMDTHCEKLWKWYKG-UHFFFAOYSA-N
MW261.41 g/mol
LogP3.85
Rot. Bonds5

About 1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine

1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine (PubChem CID 2059024) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine
PubChem CID2059024
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine
SMILESCC(C)(C)c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C17H27NO/c1-17(2,3)15-7-9-16(10-8-15)19-14-6-13-18-11-4-5-12-18/h7-10H,4-6,11-14H2,1-3H3
InChIKeyMDTHCEKLWKWYKG-UHFFFAOYSA-N
XLogP3.85
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 53.85
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-[3-(4-tert-butylphenoxy)propyl]pyrrolidine?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine (CID 2059024) is 1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine is CC(C)(C)c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine?
The InChIKey is MDTHCEKLWKWYKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-17(2,3)15-7-9-16(10-8-15)19-14-6-13-18-11-4-5-12-18/h7-10H,4-6,11-14H2,1-3H3.
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine?
1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine has a molecular weight of 261.41 g/mol, XLogP of 3.85, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-tert-butylphenoxy)propyl]pyrrolidine is sourced from PubChem (CID 2059024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).