1-[4-(2-chlorophenoxy)butyl]pyrrolidine

C14H20ClNO — CID 2057794

IUPAC1-[4-(2-chlorophenoxy)butyl]pyrrolidine
SMILESClc1ccccc1OCCCCN1CCCC1
InChIInChI=1S/C14H20ClNO/c15-13-7-1-2-8-14(13)17-12-6-5-11-16-9-3-4-10-16/h1-2,7-8H,3-6,9-12H2
InChIKeyKFAYLGCSTUTEDG-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.59
Rot. Bonds6

About 1-[4-(2-chlorophenoxy)butyl]pyrrolidine

1-[4-(2-chlorophenoxy)butyl]pyrrolidine (PubChem CID 2057794) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-[4-(2-chlorophenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(2-chlorophenoxy)butyl]pyrrolidine
PubChem CID2057794
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-[4-(2-chlorophenoxy)butyl]pyrrolidine
SMILESClc1ccccc1OCCCCN1CCCC1
InChIInChI=1S/C14H20ClNO/c15-13-7-1-2-8-14(13)17-12-6-5-11-16-9-3-4-10-16/h1-2,7-8H,3-6,9-12H2
InChIKeyKFAYLGCSTUTEDG-UHFFFAOYSA-N
XLogP3.59
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[4-(2-chlorophenoxy)butyl]pyrrolidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chlorophenoxy)butyl]pyrrolidine?
The IUPAC name of 1-[4-(2-chlorophenoxy)butyl]pyrrolidine (CID 2057794) is 1-[4-(2-chlorophenoxy)butyl]pyrrolidine.
What is the SMILES notation for 1-[4-(2-chlorophenoxy)butyl]pyrrolidine?
The canonical SMILES for 1-[4-(2-chlorophenoxy)butyl]pyrrolidine is Clc1ccccc1OCCCCN1CCCC1.
What is the InChIKey of 1-[4-(2-chlorophenoxy)butyl]pyrrolidine?
The InChIKey is KFAYLGCSTUTEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c15-13-7-1-2-8-14(13)17-12-6-5-11-16-9-3-4-10-16/h1-2,7-8H,3-6,9-12H2.
What are the key properties of 1-[4-(2-chlorophenoxy)butyl]pyrrolidine?
1-[4-(2-chlorophenoxy)butyl]pyrrolidine has a molecular weight of 253.77 g/mol, XLogP of 3.59, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chlorophenoxy)butyl]pyrrolidine is sourced from PubChem (CID 2057794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).