1-[3-(2-chlorophenoxy)propyl]pyrrolidine

C13H18ClNO — CID 2057826

IUPAC1-[3-(2-chlorophenoxy)propyl]pyrrolidine
SMILESClc1ccccc1OCCCN1CCCC1
InChIInChI=1S/C13H18ClNO/c14-12-6-1-2-7-13(12)16-11-5-10-15-8-3-4-9-15/h1-2,6-7H,3-5,8-11H2
InChIKeyCTNLCMSBWISPRM-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.20
Rot. Bonds5

About 1-[3-(2-chlorophenoxy)propyl]pyrrolidine

1-[3-(2-chlorophenoxy)propyl]pyrrolidine (PubChem CID 2057826) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 1-[3-(2-chlorophenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(2-chlorophenoxy)propyl]pyrrolidine
PubChem CID2057826
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name1-[3-(2-chlorophenoxy)propyl]pyrrolidine
SMILESClc1ccccc1OCCCN1CCCC1
InChIInChI=1S/C13H18ClNO/c14-12-6-1-2-7-13(12)16-11-5-10-15-8-3-4-9-15/h1-2,6-7H,3-5,8-11H2
InChIKeyCTNLCMSBWISPRM-UHFFFAOYSA-N
XLogP3.20
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.20
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-chlorophenoxy)propyl]pyrrolidine?
The IUPAC name of 1-[3-(2-chlorophenoxy)propyl]pyrrolidine (CID 2057826) is 1-[3-(2-chlorophenoxy)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(2-chlorophenoxy)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(2-chlorophenoxy)propyl]pyrrolidine is Clc1ccccc1OCCCN1CCCC1.
What is the InChIKey of 1-[3-(2-chlorophenoxy)propyl]pyrrolidine?
The InChIKey is CTNLCMSBWISPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c14-12-6-1-2-7-13(12)16-11-5-10-15-8-3-4-9-15/h1-2,6-7H,3-5,8-11H2.
What are the key properties of 1-[3-(2-chlorophenoxy)propyl]pyrrolidine?
1-[3-(2-chlorophenoxy)propyl]pyrrolidine has a molecular weight of 239.75 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-chlorophenoxy)propyl]pyrrolidine is sourced from PubChem (CID 2057826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).