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

C18H29NO — CID 2057752

IUPAC1-[3-(4-tert-butylphenoxy)propyl]piperidine
SMILESCC(C)(C)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H29NO/c1-18(2,3)16-8-10-17(11-9-16)20-15-7-14-19-12-5-4-6-13-19/h8-11H,4-7,12-15H2,1-3H3
InChIKeyOMSJVRWLPCHCOE-UHFFFAOYSA-N
MW275.44 g/mol
LogP4.24
Rot. Bonds5

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

1-[3-(4-tert-butylphenoxy)propyl]piperidine (PubChem CID 2057752) has the molecular formula C18H29NO and a molecular weight of 275.44 g/mol. Its IUPAC name is 1-[3-(4-tert-butylphenoxy)propyl]piperidine.

Molecular Properties

Compound Name1-[3-(4-tert-butylphenoxy)propyl]piperidine
PubChem CID2057752
Molecular FormulaC18H29NO
Molecular Weight275.44 g/mol
Exact Mass275.22
IUPAC Name1-[3-(4-tert-butylphenoxy)propyl]piperidine
SMILESCC(C)(C)c1ccc(OCCCN2CCCCC2)cc1
InChIInChI=1S/C18H29NO/c1-18(2,3)16-8-10-17(11-9-16)20-15-7-14-19-12-5-4-6-13-19/h8-11H,4-7,12-15H2,1-3H3
InChIKeyOMSJVRWLPCHCOE-UHFFFAOYSA-N
XLogP4.24
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.44
LogP ≤ 54.24
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]piperidine?
The IUPAC name of 1-[3-(4-tert-butylphenoxy)propyl]piperidine (CID 2057752) is 1-[3-(4-tert-butylphenoxy)propyl]piperidine.
What is the SMILES notation for 1-[3-(4-tert-butylphenoxy)propyl]piperidine?
The canonical SMILES for 1-[3-(4-tert-butylphenoxy)propyl]piperidine is CC(C)(C)c1ccc(OCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[3-(4-tert-butylphenoxy)propyl]piperidine?
The InChIKey is OMSJVRWLPCHCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO/c1-18(2,3)16-8-10-17(11-9-16)20-15-7-14-19-12-5-4-6-13-19/h8-11H,4-7,12-15H2,1-3H3.
What are the key properties of 1-[3-(4-tert-butylphenoxy)propyl]piperidine?
1-[3-(4-tert-butylphenoxy)propyl]piperidine has a molecular weight of 275.44 g/mol, XLogP of 4.24, 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]piperidine is sourced from PubChem (CID 2057752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).