3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine

C12H15Br2NO2 — CID 79403216

IUPAC3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
SMILESCOc1cc(Br)c(OCC2CCNC2)cc1Br
InChIInChI=1S/C12H15Br2NO2/c1-16-11-4-10(14)12(5-9(11)13)17-7-8-2-3-15-6-8/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyNQUHEIPSOFMDIL-UHFFFAOYSA-N
MW365.07 g/mol
LogP3.21
Rot. Bonds4

About 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine

3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine (PubChem CID 79403216) has the molecular formula C12H15Br2NO2 and a molecular weight of 365.07 g/mol. Its IUPAC name is 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine.

Molecular Properties

Compound Name3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
PubChem CID79403216
Molecular FormulaC12H15Br2NO2
Molecular Weight365.07 g/mol
Exact Mass362.95
IUPAC Name3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine
SMILESCOc1cc(Br)c(OCC2CCNC2)cc1Br
InChIInChI=1S/C12H15Br2NO2/c1-16-11-4-10(14)12(5-9(11)13)17-7-8-2-3-15-6-8/h4-5,8,15H,2-3,6-7H2,1H3
InChIKeyNQUHEIPSOFMDIL-UHFFFAOYSA-N
XLogP3.21
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.07
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(2-methoxyphenoxy)methyl]pyrrolidine;hydrochloride
CID 56830113
3-bromo-4-(pyrrolidin-3-ylmethoxy)benzonitrile
CID 82801177
3-[[2-bromo-4-(trifluoromethyl)phenoxy]methyl]pyrrolidine
CID 115512109
(3S)-3-[[2-bromo-4-(2-methylbutan-2-yl)phenoxy]methyl]pyrrolidine
CID 86320384
(3S)-3-[[2-bromo-4-[(2S)-butan-2-yl]phenoxy]methyl]pyrrolidine
CID 86320096
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine
CID 164888662
methyl 4-methoxy-3-(pyrrolidin-3-ylmethoxy)benzoate
CID 117053759
3-(4-bromo-2,5-dimethoxyphenyl)pyrrolidine
CID 82134857
3-[[2-bromo-4-(2-phenylpropan-2-yl)phenoxy]methyl]pyrrolidine;hydrochloride
CID 53409587
3-[(4-bromo-2-chloro-5-iodophenoxy)methyl]pyrrolidine;hydrochloride
CID 164888661
(3S)-3-[(4-bromo-2-fluorophenoxy)methyl]pyrrolidine
CID 86321601
(3S)-3-[(4-bromo-2-propan-2-ylphenoxy)methyl]pyrrolidine
CID 86320109

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine?
The IUPAC name of 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine (CID 79403216) is 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine.
What is the SMILES notation for 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine?
The canonical SMILES for 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine is COc1cc(Br)c(OCC2CCNC2)cc1Br.
What is the InChIKey of 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine?
The InChIKey is NQUHEIPSOFMDIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO2/c1-16-11-4-10(14)12(5-9(11)13)17-7-8-2-3-15-6-8/h4-5,8,15H,2-3,6-7H2,1H3.
What are the key properties of 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine?
3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine has a molecular weight of 365.07 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dibromo-4-methoxyphenoxy)methyl]pyrrolidine is sourced from PubChem (CID 79403216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).