4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol

C16H24N2O2 — CID 102677867

IUPAC4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol
SMILESCCOc1cc(CN2CCCC3CNCC32)ccc1O
InChIInChI=1S/C16H24N2O2/c1-2-20-16-8-12(5-6-15(16)19)11-18-7-3-4-13-9-17-10-14(13)18/h5-6,8,13-14,17,19H,2-4,7,9-11H2,1H3
InChIKeyBZVNYDOEKOOIFU-UHFFFAOYSA-N
MW276.38 g/mol
LogP1.97
Rot. Bonds4

About 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol

4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol (PubChem CID 102677867) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol.

Molecular Properties

Compound Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol
PubChem CID102677867
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol
SMILESCCOc1cc(CN2CCCC3CNCC32)ccc1O
InChIInChI=1S/C16H24N2O2/c1-2-20-16-8-12(5-6-15(16)19)11-18-7-3-4-13-9-17-10-14(13)18/h5-6,8,13-14,17,19H,2-4,7,9-11H2,1H3
InChIKeyBZVNYDOEKOOIFU-UHFFFAOYSA-N
XLogP1.97
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol with MolForge

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Related Compounds

1-[(4-ethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678074
1-[(4-ethylphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677875
2-ethoxy-4-[[(2R)-2-methylpiperidin-1-yl]methyl]phenol
CID 783162
(2S,3S)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]-2-methylpiperidine-3-carboxylic acid
CID 167949979
1-[2-(2-ethoxyphenoxy)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102681573
ethyl (2R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-2-carboxylate
CID 40633764
1-[(3-chloro-4-fluorophenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678143
2-ethoxy-4-(piperazin-1-ylmethyl)phenol
CID 54914762
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677898
2-ethoxy-4-[[3-(methoxymethyl)piperidin-1-yl]methyl]phenol
CID 106590288
1-(furan-3-ylmethyl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677830
1-[(2,5-dimethoxyphenyl)methyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678003

Frequently Asked Questions

What is the IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol?
The IUPAC name of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol (CID 102677867) is 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol.
What is the SMILES notation for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol?
The canonical SMILES for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol is CCOc1cc(CN2CCCC3CNCC32)ccc1O.
What is the InChIKey of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol?
The InChIKey is BZVNYDOEKOOIFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-20-16-8-12(5-6-15(16)19)11-18-7-3-4-13-9-17-10-14(13)18/h5-6,8,13-14,17,19H,2-4,7,9-11H2,1H3.
What are the key properties of 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol?
4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol has a molecular weight of 276.38 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-ylmethyl)-2-ethoxyphenol is sourced from PubChem (CID 102677867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).