3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine

C15H22ClNO — CID 77164058

IUPAC3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine
SMILESCCCC(Oc1ccc(C)cc1Cl)C1CCNC1
InChIInChI=1S/C15H22ClNO/c1-3-4-14(12-7-8-17-10-12)18-15-6-5-11(2)9-13(15)16/h5-6,9,12,14,17H,3-4,7-8,10H2,1-2H3
InChIKeyJXKANAIWRRHWJC-UHFFFAOYSA-N
MW267.80 g/mol
LogP3.81
Rot. Bonds5

About 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine

3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine (PubChem CID 77164058) has the molecular formula C15H22ClNO and a molecular weight of 267.80 g/mol. Its IUPAC name is 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine.

Molecular Properties

Compound Name3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine
PubChem CID77164058
Molecular FormulaC15H22ClNO
Molecular Weight267.80 g/mol
Exact Mass267.14
IUPAC Name3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine
SMILESCCCC(Oc1ccc(C)cc1Cl)C1CCNC1
InChIInChI=1S/C15H22ClNO/c1-3-4-14(12-7-8-17-10-12)18-15-6-5-11(2)9-13(15)16/h5-6,9,12,14,17H,3-4,7-8,10H2,1-2H3
InChIKeyJXKANAIWRRHWJC-UHFFFAOYSA-N
XLogP3.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.80
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(3S)-3-[(1R)-1-(2-chloro-4-methylphenoxy)-2-methoxyethyl]pyrrolidine
CID 123688675
(3S)-3-[(1R)-1-(2-chlorophenoxy)butyl]pyrrolidine
CID 66892158
(3S)-3-[(1R)-1-(3-chloro-2-fluorophenoxy)butyl]pyrrolidine
CID 66891122
(3R)-3-[(1S)-1-(2,6-dichlorophenoxy)butyl]pyrrolidine
CID 66892587
(3S)-3-[(1R)-1-(2,3,4-trifluorophenoxy)butyl]pyrrolidine
CID 66892006
(3R)-3-[(1S)-1-[3-chloro-2-(trifluoromethyl)phenoxy]butyl]pyrrolidine
CID 66892340
3-[1-(2,4-dichlorophenoxy)-3-methylbutyl]pyrrolidine
CID 66871319
3-[(1S)-1-(4-chloro-2-fluorophenoxy)propyl]pyrrolidine
CID 66891945
(3S)-3-[(1S)-1-(4-chloro-2-methylphenoxy)propyl]pyrrolidine
CID 66890259
(3S)-3-[(1S)-1-(2,4-dichlorophenoxy)-2-propan-2-ylsulfanylethyl]pyrrolidine
CID 66848764
3-[1-(4-methylphenoxy)propyl]pyrrolidine
CID 173284733
3-[(1R)-1-(3-chloro-2-methylphenoxy)-2-ethylsulfanylethyl]pyrrolidine
CID 66859931

Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine?
The IUPAC name of 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine (CID 77164058) is 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine.
What is the SMILES notation for 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine?
The canonical SMILES for 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine is CCCC(Oc1ccc(C)cc1Cl)C1CCNC1.
What is the InChIKey of 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine?
The InChIKey is JXKANAIWRRHWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO/c1-3-4-14(12-7-8-17-10-12)18-15-6-5-11(2)9-13(15)16/h5-6,9,12,14,17H,3-4,7-8,10H2,1-2H3.
What are the key properties of 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine?
3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine has a molecular weight of 267.80 g/mol, XLogP of 3.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-chloro-4-methylphenoxy)butyl]pyrrolidine is sourced from PubChem (CID 77164058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).