1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine

C15H22BrNO — CID 2298397

IUPAC1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine
SMILESCc1ccc(OCCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-13-6-7-15(14(16)12-13)18-11-5-4-10-17-8-2-3-9-17/h6-7,12H,2-5,8-11H2,1H3
InChIKeyFROKCLCUUNWILU-UHFFFAOYSA-N
MW312.25 g/mol
LogP4.01
Rot. Bonds6

About 1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine

1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine (PubChem CID 2298397) has the molecular formula C15H22BrNO and a molecular weight of 312.25 g/mol. Its IUPAC name is 1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine
PubChem CID2298397
Molecular FormulaC15H22BrNO
Molecular Weight312.25 g/mol
Exact Mass311.09
IUPAC Name1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine
SMILESCc1ccc(OCCCCN2CCCC2)c(Br)c1
InChIInChI=1S/C15H22BrNO/c1-13-6-7-15(14(16)12-13)18-11-5-4-10-17-8-2-3-9-17/h6-7,12H,2-5,8-11H2,1H3
InChIKeyFROKCLCUUNWILU-UHFFFAOYSA-N
XLogP4.01
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 54.01
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-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine?
The IUPAC name of 1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine (CID 2298397) is 1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine.
What is the SMILES notation for 1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine?
The canonical SMILES for 1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine is Cc1ccc(OCCCCN2CCCC2)c(Br)c1.
What is the InChIKey of 1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine?
The InChIKey is FROKCLCUUNWILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO/c1-13-6-7-15(14(16)12-13)18-11-5-4-10-17-8-2-3-9-17/h6-7,12H,2-5,8-11H2,1H3.
What are the key properties of 1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine?
1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine has a molecular weight of 312.25 g/mol, XLogP of 4.01, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromo-4-methylphenoxy)butyl]pyrrolidine is sourced from PubChem (CID 2298397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).