2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide

C12H17Br2NO — CID 17389718

IUPAC2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide
SMILESBr.CCOc1ccc(Br)cc1C1CCCN1
InChIInChI=1S/C12H16BrNO.BrH/c1-2-15-12-6-5-9(13)8-10(12)11-4-3-7-14-11;/h5-6,8,11,14H,2-4,7H2,1H3;1H
InChIKeyPQZIJNMDWGCOFP-UHFFFAOYSA-N
MW351.08 g/mol
LogP3.85
Rot. Bonds3

About 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide

2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide (PubChem CID 17389718) has the molecular formula C12H17Br2NO and a molecular weight of 351.08 g/mol. Its IUPAC name is 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide.

Molecular Properties

Compound Name2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide
PubChem CID17389718
Molecular FormulaC12H17Br2NO
Molecular Weight351.08 g/mol
Exact Mass348.97
IUPAC Name2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide
SMILESBr.CCOc1ccc(Br)cc1C1CCCN1
InChIInChI=1S/C12H16BrNO.BrH/c1-2-15-12-6-5-9(13)8-10(12)11-4-3-7-14-11;/h5-6,8,11,14H,2-4,7H2,1H3;1H
InChIKeyPQZIJNMDWGCOFP-UHFFFAOYSA-N
XLogP3.85
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.08
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide?
The IUPAC name of 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide (CID 17389718) is 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide.
What is the SMILES notation for 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide?
The canonical SMILES for 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide is Br.CCOc1ccc(Br)cc1C1CCCN1.
What is the InChIKey of 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide?
The InChIKey is PQZIJNMDWGCOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO.BrH/c1-2-15-12-6-5-9(13)8-10(12)11-4-3-7-14-11;/h5-6,8,11,14H,2-4,7H2,1H3;1H.
What are the key properties of 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide?
2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide has a molecular weight of 351.08 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-ethoxyphenyl)pyrrolidine;hydrobromide is sourced from PubChem (CID 17389718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).