3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine

C15H21Cl2NO — CID 66848701

IUPAC3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(CCC1CCNC1)COc1c(Cl)cccc1Cl
InChIInChI=1S/C15H21Cl2NO/c1-11(5-6-12-7-8-18-9-12)10-19-15-13(16)3-2-4-14(15)17/h2-4,11-12,18H,5-10H2,1H3
InChIKeyUDOIPMLMYIOOTL-UHFFFAOYSA-N
MW302.24 g/mol
LogP4.40
Rot. Bonds6

About 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine

3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine (PubChem CID 66848701) has the molecular formula C15H21Cl2NO and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine.

Molecular Properties

Compound Name3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine
PubChem CID66848701
Molecular FormulaC15H21Cl2NO
Molecular Weight302.24 g/mol
Exact Mass301.10
IUPAC Name3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(CCC1CCNC1)COc1c(Cl)cccc1Cl
InChIInChI=1S/C15H21Cl2NO/c1-11(5-6-12-7-8-18-9-12)10-19-15-13(16)3-2-4-14(15)17/h2-4,11-12,18H,5-10H2,1H3
InChIKeyUDOIPMLMYIOOTL-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.24
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine?
The IUPAC name of 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine (CID 66848701) is 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine.
What is the SMILES notation for 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine?
The canonical SMILES for 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine is CC(CCC1CCNC1)COc1c(Cl)cccc1Cl.
What is the InChIKey of 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine?
The InChIKey is UDOIPMLMYIOOTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-11(5-6-12-7-8-18-9-12)10-19-15-13(16)3-2-4-14(15)17/h2-4,11-12,18H,5-10H2,1H3.
What are the key properties of 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine?
3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine has a molecular weight of 302.24 g/mol, XLogP of 4.40, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,6-dichlorophenoxy)-3-methylbutyl]pyrrolidine is sourced from PubChem (CID 66848701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).