2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine

C17H25Br2NO — CID 104688427

IUPAC2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine
SMILESCCOc1c(Br)cc(Br)cc1CC1(CC(C)C)CCCN1
InChIInChI=1S/C17H25Br2NO/c1-4-21-16-13(8-14(18)9-15(16)19)11-17(10-12(2)3)6-5-7-20-17/h8-9,12,20H,4-7,10-11H2,1-3H3
InChIKeyGJYUVAKJAJXHMA-UHFFFAOYSA-N
MW419.20 g/mol
LogP5.32
Rot. Bonds6

About 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine

2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine (PubChem CID 104688427) has the molecular formula C17H25Br2NO and a molecular weight of 419.20 g/mol. Its IUPAC name is 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine.

Molecular Properties

Compound Name2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine
PubChem CID104688427
Molecular FormulaC17H25Br2NO
Molecular Weight419.20 g/mol
Exact Mass417.03
IUPAC Name2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine
SMILESCCOc1c(Br)cc(Br)cc1CC1(CC(C)C)CCCN1
InChIInChI=1S/C17H25Br2NO/c1-4-21-16-13(8-14(18)9-15(16)19)11-17(10-12(2)3)6-5-7-20-17/h8-9,12,20H,4-7,10-11H2,1-3H3
InChIKeyGJYUVAKJAJXHMA-UHFFFAOYSA-N
XLogP5.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.20
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine?
The IUPAC name of 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine (CID 104688427) is 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine.
What is the SMILES notation for 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine?
The canonical SMILES for 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine is CCOc1c(Br)cc(Br)cc1CC1(CC(C)C)CCCN1.
What is the InChIKey of 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine?
The InChIKey is GJYUVAKJAJXHMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25Br2NO/c1-4-21-16-13(8-14(18)9-15(16)19)11-17(10-12(2)3)6-5-7-20-17/h8-9,12,20H,4-7,10-11H2,1-3H3.
What are the key properties of 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine?
2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine has a molecular weight of 419.20 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dibromo-2-ethoxyphenyl)methyl]-2-(2-methylpropyl)pyrrolidine is sourced from PubChem (CID 104688427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).