1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine

C18H20ClNO2 — CID 74239025

IUPAC1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H20ClNO2/c1-21-18-9-10-20(13-18)12-14-3-2-4-17(11-14)22-16-7-5-15(19)6-8-16/h2-8,11,18H,9-10,12-13H2,1H3
InChIKeyCKLJTDXVDAILGM-UHFFFAOYSA-N
MW317.82 g/mol
LogP4.35
Rot. Bonds5

About 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine

1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine (PubChem CID 74239025) has the molecular formula C18H20ClNO2 and a molecular weight of 317.82 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine.

Molecular Properties

Compound Name1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
PubChem CID74239025
Molecular FormulaC18H20ClNO2
Molecular Weight317.82 g/mol
Exact Mass317.12
IUPAC Name1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine
SMILESCOC1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1
InChIInChI=1S/C18H20ClNO2/c1-21-18-9-10-20(13-18)12-14-3-2-4-17(11-14)22-16-7-5-15(19)6-8-16/h2-8,11,18H,9-10,12-13H2,1H3
InChIKeyCKLJTDXVDAILGM-UHFFFAOYSA-N
XLogP4.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.82
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-1-[[3-(4-chlorophenoxy)phenyl]methyl]piperidin-3-ol
CID 7439337
(3R)-1-benzyl-3-methoxypyrrolidine
CID 157327886
(3R,4R)-1-[[3-(4-chlorophenoxy)phenyl]methyl]-4-(4-methylpiperazin-1-yl)piperidin-3-ol
CID 28783299
(3S)-1-[(3-bromophenyl)methyl]-3-methoxypyrrolidine
CID 172647705
(3aS,6aR)-2-[[3-(4-chlorophenoxy)phenyl]methyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-ol
CID 139599409
[4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methanamine
CID 103531169
N-[[3-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539708
1-benzyl-4-[(3-phenoxyphenyl)methyl]piperazine
CID 1376909
3-methyl-1-[(3-phenoxyphenyl)methyl]piperidin-4-amine;hydrochloride
CID 119925173
2-[4-[[3-(4-chlorophenoxy)phenyl]methyl]piperazin-1-yl]pyrimidine
CID 2838087
(3R)-1-[(3-bromo-5-chlorophenyl)methyl]-3-methoxypyrrolidine
CID 172647846
4-[(3S)-1-[(3-methoxyphenyl)methyl]pyrrolidin-3-yl]oxypyridine
CID 97236462

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine?
The IUPAC name of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine (CID 74239025) is 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine.
What is the SMILES notation for 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine?
The canonical SMILES for 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine is COC1CCN(Cc2cccc(Oc3ccc(Cl)cc3)c2)C1.
What is the InChIKey of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine?
The InChIKey is CKLJTDXVDAILGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNO2/c1-21-18-9-10-20(13-18)12-14-3-2-4-17(11-14)22-16-7-5-15(19)6-8-16/h2-8,11,18H,9-10,12-13H2,1H3.
What are the key properties of 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine?
1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine has a molecular weight of 317.82 g/mol, XLogP of 4.35, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(4-chlorophenoxy)phenyl]methyl]-3-methoxypyrrolidine is sourced from PubChem (CID 74239025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).