6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine

C15H20N2 — CID 123403023

IUPAC6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine
SMILESCc1cccc(CN2CC3=NCCCC3C2)c1
InChIInChI=1S/C15H20N2/c1-12-4-2-5-13(8-12)9-17-10-14-6-3-7-16-15(14)11-17/h2,4-5,8,14H,3,6-7,9-11H2,1H3
InChIKeyDKSSJUQMWSPMLW-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.66
Rot. Bonds2

About 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine

6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine (PubChem CID 123403023) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine
PubChem CID123403023
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine
SMILESCc1cccc(CN2CC3=NCCCC3C2)c1
InChIInChI=1S/C15H20N2/c1-12-4-2-5-13(8-12)9-17-10-14-6-3-7-16-15(14)11-17/h2,4-5,8,14H,3,6-7,9-11H2,1H3
InChIKeyDKSSJUQMWSPMLW-UHFFFAOYSA-N
XLogP2.66
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(3-methylphenyl)methyl]piperidin-3-ol
CID 23792038
3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 171523193
1-[(3-methylphenyl)methyl]-4-propan-2-ylpiperidine
CID 153136361
(3S)-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 24904607
N-cyclohexyl-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 83999105
3-cyclopentyl-1-[(3-methylphenyl)methyl]pyrazol-4-amine
CID 83222255
4-bromo-3-methyl-1-[(3-methylphenyl)methyl]piperidine
CID 114682467
2,2,6,6-tetramethyl-4-[(3-methylphenyl)methyl]-1,4,2,6-oxazadisilinane
CID 5146878
6-methyl-N-[1-[(3-methylphenyl)methyl]piperidin-3-yl]pyrimidin-4-amine
CID 171998279
N-(cyclobutylmethyl)-5-methyl-1-[(3-methylphenyl)methyl]piperidin-3-amine
CID 83997030
(3S)-1-[(3-methylphenyl)methyl]-3-(4-methylsulfonyl-1H-pyrazol-5-yl)piperidine
CID 124990081
4-[[(3S)-3-(3-methylphenyl)piperidin-1-yl]methyl]pyridine
CID 95861552

Frequently Asked Questions

What is the IUPAC name of 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine (CID 123403023) is 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine is Cc1cccc(CN2CC3=NCCCC3C2)c1.
What is the InChIKey of 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine?
The InChIKey is DKSSJUQMWSPMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-12-4-2-5-13(8-12)9-17-10-14-6-3-7-16-15(14)11-17/h2,4-5,8,14H,3,6-7,9-11H2,1H3.
What are the key properties of 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine?
6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine has a molecular weight of 228.34 g/mol, XLogP of 2.66, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methylphenyl)methyl]-2,3,4,4a,5,7-hexahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 123403023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).