1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine

C14H19BrClNO — CID 2299454

IUPAC1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
SMILESCc1cc(Cl)c(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C14H19BrClNO/c1-11-9-12(15)14(13(16)10-11)18-8-4-7-17-5-2-3-6-17/h9-10H,2-8H2,1H3
InChIKeyDTHKTGUSBKGECI-UHFFFAOYSA-N
MW332.67 g/mol
LogP4.28
Rot. Bonds5

About 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine

1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine (PubChem CID 2299454) has the molecular formula C14H19BrClNO and a molecular weight of 332.67 g/mol. Its IUPAC name is 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine.

Molecular Properties

Compound Name1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
PubChem CID2299454
Molecular FormulaC14H19BrClNO
Molecular Weight332.67 g/mol
Exact Mass331.03
IUPAC Name1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine
SMILESCc1cc(Cl)c(OCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C14H19BrClNO/c1-11-9-12(15)14(13(16)10-11)18-8-4-7-17-5-2-3-6-17/h9-10H,2-8H2,1H3
InChIKeyDTHKTGUSBKGECI-UHFFFAOYSA-N
XLogP4.28
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.67
LogP ≤ 54.28
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-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine?
The IUPAC name of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine (CID 2299454) is 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine.
What is the SMILES notation for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine?
The canonical SMILES for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine is Cc1cc(Cl)c(OCCCN2CCCC2)c(Br)c1.
What is the InChIKey of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine?
The InChIKey is DTHKTGUSBKGECI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrClNO/c1-11-9-12(15)14(13(16)10-11)18-8-4-7-17-5-2-3-6-17/h9-10H,2-8H2,1H3.
What are the key properties of 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine?
1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine has a molecular weight of 332.67 g/mol, XLogP of 4.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2-bromo-6-chloro-4-methylphenoxy)propyl]pyrrolidine is sourced from PubChem (CID 2299454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).