2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol

C15H22N2O — CID 66211761

IUPAC2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)N2CC3CNCC3C2)c1
InChIInChI=1S/C15H22N2O/c1-10-3-4-15(18)14(5-10)11(2)17-8-12-6-16-7-13(12)9-17/h3-5,11-13,16,18H,6-9H2,1-2H3
InChIKeyIABJGNMBWDVVSL-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.91
Rot. Bonds2

About 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol

2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol (PubChem CID 66211761) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol.

Molecular Properties

Compound Name2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol
PubChem CID66211761
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol
SMILESCc1ccc(O)c(C(C)N2CC3CNCC3C2)c1
InChIInChI=1S/C15H22N2O/c1-10-3-4-15(18)14(5-10)11(2)17-8-12-6-16-7-13(12)9-17/h3-5,11-13,16,18H,6-9H2,1-2H3
InChIKeyIABJGNMBWDVVSL-UHFFFAOYSA-N
XLogP1.91
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 51.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[(1S)-1-piperazin-1-ylethyl]phenol
CID 93464487
2-[1-[3-(dimethylamino)pyrrolidin-1-yl]ethyl]-4-methylphenol
CID 82979180
(3aR,6aS)-5-[1-(2-methylphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114042199
4-methyl-2-[1-(4-methylsulfonylpiperazin-1-yl)ethyl]phenol
CID 82979374
5-[1-(2,5-dichlorophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66211770
4-methyl-2-[1-[4-(methylaminomethyl)piperidin-1-yl]ethyl]phenol
CID 63250598
4-methyl-2-[1-[4-methyl-4-(methylamino)piperidin-1-yl]ethyl]phenol
CID 115304157
(3aR,6aS)-5-[1-(4-iodophenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 114083159
5-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrole
CID 66212747
2-[1-(3,3-diethylpyrrolidin-1-yl)ethyl]-4-methylphenol
CID 82983849
2-[1-(2,2-dimethylpiperazin-1-yl)ethyl]-4-methylphenol
CID 65461102
4-methyl-2-[(1S)-4-methyl-1-piperazin-1-ylpentyl]phenol;dihydrochloride
CID 171310034

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol?
The IUPAC name of 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol (CID 66211761) is 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol.
What is the SMILES notation for 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol?
The canonical SMILES for 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol is Cc1ccc(O)c(C(C)N2CC3CNCC3C2)c1.
What is the InChIKey of 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol?
The InChIKey is IABJGNMBWDVVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-10-3-4-15(18)14(5-10)11(2)17-8-12-6-16-7-13(12)9-17/h3-5,11-13,16,18H,6-9H2,1-2H3.
What are the key properties of 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol?
2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol has a molecular weight of 246.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)ethyl]-4-methylphenol is sourced from PubChem (CID 66211761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).