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

C15H22N2O — CID 102678436

IUPAC2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol
SMILESCc1ccc(O)c(CN2CC3CCCNC3C2)c1
InChIInChI=1S/C15H22N2O/c1-11-4-5-15(18)13(7-11)9-17-8-12-3-2-6-16-14(12)10-17/h4-5,7,12,14,16,18H,2-3,6,8-10H2,1H3
InChIKeyMVBLCUFGRLZEMT-UHFFFAOYSA-N
MW246.35 g/mol
LogP1.88
Rot. Bonds2

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

2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol (PubChem CID 102678436) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol.

Molecular Properties

Compound Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol
PubChem CID102678436
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC Name2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol
SMILESCc1ccc(O)c(CN2CC3CCCNC3C2)c1
InChIInChI=1S/C15H22N2O/c1-11-4-5-15(18)13(7-11)9-17-8-12-3-2-6-16-14(12)10-17/h4-5,7,12,14,16,18H,2-3,6,8-10H2,1H3
InChIKeyMVBLCUFGRLZEMT-UHFFFAOYSA-N
XLogP1.88
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 ≤ 51.88
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

1-[(2,4-dimethylphenyl)methyl]-3-pyrrolidin-2-ylpiperidine
CID 60977609
(4aS,7aS)-6-[(4-chloro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113467503
(4aS,7aS)-6-[(4-fluoro-2-methylphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346131
6-[(4-methyl-3-pyridinyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678287
4-fluoro-2-[(4-pyrrolidin-2-ylpiperidin-1-yl)methyl]phenol
CID 104869103
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-4,6-dichlorophenol
CID 103887070
(4aS,7aS)-6-[(2,4,5-trifluorophenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 103887159
1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl-(2-hydroxy-5-methylphenyl)methanone
CID 102680439
6-[(2-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678572
(4aS,7aS)-6-[(1,3-dimethylpyrazol-4-yl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 113346118
6-[(2-bromo-5-methoxyphenyl)methyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102682194
2-[[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]methyl]-6-ethoxyphenol
CID 103887046

Frequently Asked Questions

What is the IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol?
The IUPAC name of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol (CID 102678436) is 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol.
What is the SMILES notation for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol?
The canonical SMILES for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol is Cc1ccc(O)c(CN2CC3CCCNC3C2)c1.
What is the InChIKey of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol?
The InChIKey is MVBLCUFGRLZEMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-11-4-5-15(18)13(7-11)9-17-8-12-3-2-6-16-14(12)10-17/h4-5,7,12,14,16,18H,2-3,6,8-10H2,1H3.
What are the key properties of 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol?
2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol has a molecular weight of 246.35 g/mol, XLogP of 1.88, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-ylmethyl)-4-methylphenol is sourced from PubChem (CID 102678436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).