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

C16H24N2O2 — CID 103887046

IUPAC2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN2C[C@@H]3CCCN[C@@H]3C2)c1O
InChIInChI=1S/C16H24N2O2/c1-2-20-15-7-3-5-13(16(15)19)10-18-9-12-6-4-8-17-14(12)11-18/h3,5,7,12,14,17,19H,2,4,6,8-11H2,1H3/t12-,14+/m0/s1
InChIKeyNELGHHONUKCDRO-GXTWGEPZSA-N
MW276.38 g/mol
LogP1.97
Rot. Bonds4

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

2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol (PubChem CID 103887046) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol.

Molecular Properties

Compound Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol
PubChem CID103887046
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol
SMILESCCOc1cccc(CN2C[C@@H]3CCCN[C@@H]3C2)c1O
InChIInChI=1S/C16H24N2O2/c1-2-20-15-7-3-5-13(16(15)19)10-18-9-12-6-4-8-17-14(12)11-18/h3,5,7,12,14,17,19H,2,4,6,8-11H2,1H3/t12-,14+/m0/s1
InChIKeyNELGHHONUKCDRO-GXTWGEPZSA-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

Computed Properties (RDKit)

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

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

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Related Compounds

6-[(2-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678572
6-[2-(2-ethoxyphenoxy)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682265
2-[(3-aminoazetidin-1-yl)methyl]-6-ethoxyphenol
CID 65244962
2-[(3-aminopiperidin-1-yl)methyl]-6-ethoxyphenol
CID 61296269
2-[[4-(dimethylamino)piperidin-1-yl]methyl]-6-ethoxyphenol
CID 82977269
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol
CID 102678436
(4aS,7aS)-6-[(3-chloro-2-fluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887157
2-ethoxy-6-[[3-(trifluoromethyl)piperidin-1-yl]methyl]phenol
CID 82966226
6-[1-(2-ethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678293
1-[(3-ethoxy-2-hydroxyphenyl)methyl]pyrrolidine-3-carboxamide
CID 103881491
6-benzyl-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 11356376
(4aS,7aS)-6-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol?
The IUPAC name of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol (CID 103887046) is 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol.
What is the SMILES notation for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol?
The canonical SMILES for 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol is CCOc1cccc(CN2C[C@@H]3CCCN[C@@H]3C2)c1O.
What is the InChIKey of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol?
The InChIKey is NELGHHONUKCDRO-GXTWGEPZSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-2-20-15-7-3-5-13(16(15)19)10-18-9-12-6-4-8-17-14(12)11-18/h3,5,7,12,14,17,19H,2,4,6,8-11H2,1H3/t12-,14+/m0/s1.
What are the key properties of 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol?
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-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 2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol is sourced from PubChem (CID 103887046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).