3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine

C16H24ClNO — CID 77163909

IUPAC3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
SMILESCc1c(Cl)cccc1OC(CC(C)C)C1CCNC1
InChIInChI=1S/C16H24ClNO/c1-11(2)9-16(13-7-8-18-10-13)19-15-6-4-5-14(17)12(15)3/h4-6,11,13,16,18H,7-10H2,1-3H3
InChIKeyGOTBRESAOXBBAA-UHFFFAOYSA-N
MW281.83 g/mol
LogP4.05
Rot. Bonds5

About 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine

3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine (PubChem CID 77163909) has the molecular formula C16H24ClNO and a molecular weight of 281.83 g/mol. Its IUPAC name is 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine.

Molecular Properties

Compound Name3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
PubChem CID77163909
Molecular FormulaC16H24ClNO
Molecular Weight281.83 g/mol
Exact Mass281.15
IUPAC Name3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
SMILESCc1c(Cl)cccc1OC(CC(C)C)C1CCNC1
InChIInChI=1S/C16H24ClNO/c1-11(2)9-16(13-7-8-18-10-13)19-15-6-4-5-14(17)12(15)3/h4-6,11,13,16,18H,7-10H2,1-3H3
InChIKeyGOTBRESAOXBBAA-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.83
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine?
The IUPAC name of 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine (CID 77163909) is 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine.
What is the SMILES notation for 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine?
The canonical SMILES for 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine is Cc1c(Cl)cccc1OC(CC(C)C)C1CCNC1.
What is the InChIKey of 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine?
The InChIKey is GOTBRESAOXBBAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClNO/c1-11(2)9-16(13-7-8-18-10-13)19-15-6-4-5-14(17)12(15)3/h4-6,11,13,16,18H,7-10H2,1-3H3.
What are the key properties of 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine?
3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine has a molecular weight of 281.83 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine is sourced from PubChem (CID 77163909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).