5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

C15H22N2O — CID 60916021

IUPAC5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cccc(OCCN2CC3CNCC3C2)c1
InChIInChI=1S/C15H22N2O/c1-12-3-2-4-15(7-12)18-6-5-17-10-13-8-16-9-14(13)11-17/h2-4,7,13-14,16H,5-6,8-11H2,1H3
InChIKeyIHKDXQISHCYOOC-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.53
Rot. Bonds4

About 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole

5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (PubChem CID 60916021) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.

Molecular Properties

Compound Name5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
PubChem CID60916021
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
SMILESCc1cccc(OCCN2CC3CNCC3C2)c1
InChIInChI=1S/C15H22N2O/c1-12-3-2-4-15(7-12)18-6-5-17-10-13-8-16-9-14(13)11-17/h2-4,7,13-14,16H,5-6,8-11H2,1H3
InChIKeyIHKDXQISHCYOOC-UHFFFAOYSA-N
XLogP1.53
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole with MolForge

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Related Compounds

(2R,6S)-2,6-dimethyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 51970005
(3aR,6aS)-5-[2-(2,6-dimethylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 120967173
(3S)-3-methyl-1-[2-(3-methylphenoxy)ethyl]piperazine
CID 51980514
2-[1-[2-(3-methylphenoxy)ethyl]azetidin-3-yl]propanoic acid
CID 116684269
1-[2-(2,5-dimethylpyrrolidin-1-yl)ethyl]-4-[2-(3-methylphenoxy)ethyl]piperazine
CID 56822381
1-[1-[3-(3-methylphenoxy)propyl]azetidin-3-yl]piperazine
CID 66195592
2-methyl-4-[2-(3-methylphenoxy)ethyl]morpholine
CID 134055131
1-[2-(3-methylphenoxy)ethyl]pyrrolidine-3-sulfonamide
CID 154739482
ethane;4-[2-(3-methylphenoxy)ethyl]morpholine
CID 143019407
(3aS,6aR)-5-[2-(2-methoxyphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole;hydrochloride
CID 120663775
2-[2-(3-methylphenoxy)ethyl]-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
CID 49235633
formic acid;1-[2-(3-methoxyphenoxy)ethyl]-3-(3-methylphenoxy)azetidine
CID 154915892

Frequently Asked Questions

What is the IUPAC name of 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The IUPAC name of 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole (CID 60916021) is 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole.
What is the SMILES notation for 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The canonical SMILES for 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is Cc1cccc(OCCN2CC3CNCC3C2)c1.
What is the InChIKey of 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
The InChIKey is IHKDXQISHCYOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-12-3-2-4-15(7-12)18-6-5-17-10-13-8-16-9-14(13)11-17/h2-4,7,13-14,16H,5-6,8-11H2,1H3.
What are the key properties of 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole?
5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole has a molecular weight of 246.35 g/mol, XLogP of 1.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(3-methylphenoxy)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole is sourced from PubChem (CID 60916021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).