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

C13H18BrNO — CID 803223

IUPAC1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine
SMILESCc1cc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C13H18BrNO/c1-11-10-12(14)4-5-13(11)16-9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyLXGKOSCPGZHCMR-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.23
Rot. Bonds4

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

1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine (PubChem CID 803223) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine.

Molecular Properties

Compound Name1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine
PubChem CID803223
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine
SMILESCc1cc(Br)ccc1OCCN1CCCC1
InChIInChI=1S/C13H18BrNO/c1-11-10-12(14)4-5-13(11)16-9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9H2,1H3
InChIKeyLXGKOSCPGZHCMR-UHFFFAOYSA-N
XLogP3.23
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine?
The IUPAC name of 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine (CID 803223) is 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine.
What is the SMILES notation for 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine?
The canonical SMILES for 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine is Cc1cc(Br)ccc1OCCN1CCCC1.
What is the InChIKey of 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine?
The InChIKey is LXGKOSCPGZHCMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c1-11-10-12(14)4-5-13(11)16-9-8-15-6-2-3-7-15/h4-5,10H,2-3,6-9H2,1H3.
What are the key properties of 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine?
1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine has a molecular weight of 284.20 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-bromo-2-methylphenoxy)ethyl]pyrrolidine is sourced from PubChem (CID 803223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).