3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine

C15H21Cl2NO — CID 66871319

IUPAC3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)CC(Oc1ccc(Cl)cc1Cl)C1CCNC1
InChIInChI=1S/C15H21Cl2NO/c1-10(2)7-15(11-5-6-18-9-11)19-14-4-3-12(16)8-13(14)17/h3-4,8,10-11,15,18H,5-7,9H2,1-2H3
InChIKeyWVUTZEWKYMZSBJ-UHFFFAOYSA-N
MW302.24 g/mol
LogP4.40
Rot. Bonds5

About 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine

3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine (PubChem CID 66871319) has the molecular formula C15H21Cl2NO and a molecular weight of 302.24 g/mol. Its IUPAC name is 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine.

Molecular Properties

Compound Name3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
PubChem CID66871319
Molecular FormulaC15H21Cl2NO
Molecular Weight302.24 g/mol
Exact Mass301.10
IUPAC Name3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
SMILESCC(C)CC(Oc1ccc(Cl)cc1Cl)C1CCNC1
InChIInChI=1S/C15H21Cl2NO/c1-10(2)7-15(11-5-6-18-9-11)19-14-4-3-12(16)8-13(14)17/h3-4,8,10-11,15,18H,5-7,9H2,1-2H3
InChIKeyWVUTZEWKYMZSBJ-UHFFFAOYSA-N
XLogP4.40
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
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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Related Compounds

(3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine
CID 66848764
(3R)-3-[(1S)-1-(3,5-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892236
3-[1-(3-chloro-2-methylphenoxy)-3-methylbutyl]pyrrolidine
CID 77163909
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892688
(3S)-3-[(1S)-1-(3-chloro-2,6-difluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66848802
3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
CID 66891945
(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine
CID 66890259
3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine
CID 77164058
(3S)-3-[(1S)-1-(3,6-dichloro-2-fluorophenoxy)-3-methylbutyl]pyrrolidine
CID 66892178
(3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine
CID 123688675
1-[2-fluoro-6-[(1S)-3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]phenyl]ethanone
CID 66892309
N-cyclopropyl-6-methyl-5-[3-methyl-1-[(3S)-pyrrolidin-3-yl]butoxy]pyridin-2-amine
CID 59536622

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine?
The IUPAC name of 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine (CID 66871319) is 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine.
What is the SMILES notation for 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine?
The canonical SMILES for 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine is CC(C)CC(Oc1ccc(Cl)cc1Cl)C1CCNC1.
What is the InChIKey of 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine?
The InChIKey is WVUTZEWKYMZSBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21Cl2NO/c1-10(2)7-15(11-5-6-18-9-11)19-14-4-3-12(16)8-13(14)17/h3-4,8,10-11,15,18H,5-7,9H2,1-2H3.
What are the key properties of 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine?
3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine has a molecular weight of 302.24 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine is sourced from PubChem (CID 66871319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).