3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine

C13H18ClNO — CID 56830812

IUPAC3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine
SMILESCC(C)c1ccc(OC2CCNC2)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9(2)10-3-4-13(12(14)7-10)16-11-5-6-15-8-11/h3-4,7,9,11,15H,5-6,8H2,1-2H3
InChIKeyOSMLLGDFAWBBSK-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.20
Rot. Bonds3

About 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine

3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine (PubChem CID 56830812) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine.

Molecular Properties

Compound Name3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine
PubChem CID56830812
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine
SMILESCC(C)c1ccc(OC2CCNC2)c(Cl)c1
InChIInChI=1S/C13H18ClNO/c1-9(2)10-3-4-13(12(14)7-10)16-11-5-6-15-8-11/h3-4,7,9,11,15H,5-6,8H2,1-2H3
InChIKeyOSMLLGDFAWBBSK-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3R)-3-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]pyrrolidine
CID 86322289
(3R)-3-(2-bromo-4-propan-2-ylphenoxy)pyrrolidine
CID 86322122
(3R)-3-(4-propan-2-ylphenoxy)pyrrolidine
CID 26192167
(3R)-3-(2-chloro-4-methoxyphenoxy)pyrrolidine
CID 86322342
(3R)-3-(4-chloro-2-propan-2-ylphenoxy)pyrrolidine
CID 86322333
4-[4-[(2S)-butan-2-yl]-2-chlorophenoxy]piperidine
CID 86322273
(3S)-3-(2-chloro-4-ethylphenoxy)pyrrolidine
CID 86322321
(3R)-3-(4-chloro-2-propan-2-ylphenoxy)piperidine
CID 86322323
3-[4-(1-fluoroethyl)phenoxy]pyrrolidine
CID 115026405
3-(2-chloro-5-methoxyphenoxy)pyrrolidine
CID 84691503
(3S)-3-(4-bromo-2-chlorophenoxy)piperidine
CID 86317840
3-(2-bromo-4-butan-2-ylphenoxy)pyrrolidine;hydrochloride
CID 56830692

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine?
The IUPAC name of 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine (CID 56830812) is 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine.
What is the SMILES notation for 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine?
The canonical SMILES for 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine is CC(C)c1ccc(OC2CCNC2)c(Cl)c1.
What is the InChIKey of 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine?
The InChIKey is OSMLLGDFAWBBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-9(2)10-3-4-13(12(14)7-10)16-11-5-6-15-8-11/h3-4,7,9,11,15H,5-6,8H2,1-2H3.
What are the key properties of 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine?
3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine has a molecular weight of 239.75 g/mol, XLogP of 3.20, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-propan-2-ylphenoxy)pyrrolidine is sourced from PubChem (CID 56830812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).