3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine

C12H15Cl2NO2 — CID 139270172

IUPAC3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine
SMILESCOC1(COc2cc(Cl)ccc2Cl)CCNC1
InChIInChI=1S/C12H15Cl2NO2/c1-16-12(4-5-15-7-12)8-17-11-6-9(13)2-3-10(11)14/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyBUUGFPHAMVEFKH-UHFFFAOYSA-N
MW276.16 g/mol
LogP2.75
Rot. Bonds4

About 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine

3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine (PubChem CID 139270172) has the molecular formula C12H15Cl2NO2 and a molecular weight of 276.16 g/mol. Its IUPAC name is 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine
PubChem CID139270172
Molecular FormulaC12H15Cl2NO2
Molecular Weight276.16 g/mol
Exact Mass275.05
IUPAC Name3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine
SMILESCOC1(COc2cc(Cl)ccc2Cl)CCNC1
InChIInChI=1S/C12H15Cl2NO2/c1-16-12(4-5-15-7-12)8-17-11-6-9(13)2-3-10(11)14/h2-3,6,15H,4-5,7-8H2,1H3
InChIKeyBUUGFPHAMVEFKH-UHFFFAOYSA-N
XLogP2.75
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine?
The IUPAC name of 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine (CID 139270172) is 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine.
What is the SMILES notation for 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine?
The canonical SMILES for 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine is COC1(COc2cc(Cl)ccc2Cl)CCNC1.
What is the InChIKey of 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine?
The InChIKey is BUUGFPHAMVEFKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Cl2NO2/c1-16-12(4-5-15-7-12)8-17-11-6-9(13)2-3-10(11)14/h2-3,6,15H,4-5,7-8H2,1H3.
What are the key properties of 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine?
3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine has a molecular weight of 276.16 g/mol, XLogP of 2.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dichlorophenoxy)methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 139270172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).