1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine

C14H20ClNO — CID 2262864

IUPAC1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine
SMILESCc1cc(OCCCN2CCCC2)ccc1Cl
InChIInChI=1S/C14H20ClNO/c1-12-11-13(5-6-14(12)15)17-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyNGPSNKMGBYGXJW-UHFFFAOYSA-N
MW253.77 g/mol
LogP3.51
Rot. Bonds5

About 1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine

1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine (PubChem CID 2262864) has the molecular formula C14H20ClNO and a molecular weight of 253.77 g/mol. Its IUPAC name is 1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine
PubChem CID2262864
Molecular FormulaC14H20ClNO
Molecular Weight253.77 g/mol
Exact Mass253.12
IUPAC Name1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine
SMILESCc1cc(OCCCN2CCCC2)ccc1Cl
InChIInChI=1S/C14H20ClNO/c1-12-11-13(5-6-14(12)15)17-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3
InChIKeyNGPSNKMGBYGXJW-UHFFFAOYSA-N
XLogP3.51
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.77
LogP ≤ 53.51
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-chloro-3-methylphenoxy)propyl]pyrrolidine?
The IUPAC name of 1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine (CID 2262864) is 1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine is Cc1cc(OCCCN2CCCC2)ccc1Cl.
What is the InChIKey of 1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine?
The InChIKey is NGPSNKMGBYGXJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClNO/c1-12-11-13(5-6-14(12)15)17-10-4-9-16-7-2-3-8-16/h5-6,11H,2-4,7-10H2,1H3.
What are the key properties of 1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine?
1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine has a molecular weight of 253.77 g/mol, XLogP of 3.51, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-chloro-3-methylphenoxy)propyl]pyrrolidine is sourced from PubChem (CID 2262864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).