1-[3-(2-benzylphenoxy)propyl]piperidine

C21H27NO — CID 3359700

IUPAC1-[3-(2-benzylphenoxy)propyl]piperidine
SMILESc1ccc(Cc2ccccc2OCCCN2CCCCC2)cc1
InChIInChI=1S/C21H27NO/c1-3-10-19(11-4-1)18-20-12-5-6-13-21(20)23-17-9-16-22-14-7-2-8-15-22/h1,3-6,10-13H,2,7-9,14-18H2
InChIKeyLCTURVVSMLZEIM-UHFFFAOYSA-N
MW309.45 g/mol
LogP4.53
Rot. Bonds7

About 1-[3-(2-benzylphenoxy)propyl]piperidine

1-[3-(2-benzylphenoxy)propyl]piperidine (PubChem CID 3359700) has the molecular formula C21H27NO and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[3-(2-benzylphenoxy)propyl]piperidine.

Molecular Properties

Compound Name1-[3-(2-benzylphenoxy)propyl]piperidine
PubChem CID3359700
Molecular FormulaC21H27NO
Molecular Weight309.45 g/mol
Exact Mass309.21
IUPAC Name1-[3-(2-benzylphenoxy)propyl]piperidine
SMILESc1ccc(Cc2ccccc2OCCCN2CCCCC2)cc1
InChIInChI=1S/C21H27NO/c1-3-10-19(11-4-1)18-20-12-5-6-13-21(20)23-17-9-16-22-14-7-2-8-15-22/h1,3-6,10-13H,2,7-9,14-18H2
InChIKeyLCTURVVSMLZEIM-UHFFFAOYSA-N
XLogP4.53
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 54.53
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-(2-benzylphenoxy)propyl]piperidine?
The IUPAC name of 1-[3-(2-benzylphenoxy)propyl]piperidine (CID 3359700) is 1-[3-(2-benzylphenoxy)propyl]piperidine.
What is the SMILES notation for 1-[3-(2-benzylphenoxy)propyl]piperidine?
The canonical SMILES for 1-[3-(2-benzylphenoxy)propyl]piperidine is c1ccc(Cc2ccccc2OCCCN2CCCCC2)cc1.
What is the InChIKey of 1-[3-(2-benzylphenoxy)propyl]piperidine?
The InChIKey is LCTURVVSMLZEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO/c1-3-10-19(11-4-1)18-20-12-5-6-13-21(20)23-17-9-16-22-14-7-2-8-15-22/h1,3-6,10-13H,2,7-9,14-18H2.
What are the key properties of 1-[3-(2-benzylphenoxy)propyl]piperidine?
1-[3-(2-benzylphenoxy)propyl]piperidine has a molecular weight of 309.45 g/mol, XLogP of 4.53, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-benzylphenoxy)propyl]piperidine is sourced from PubChem (CID 3359700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).