6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

C17H26N2 — CID 102678696

IUPAC6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(C(C)N2CC3CCCNC3C2)cc1C
InChIInChI=1S/C17H26N2/c1-12-6-7-15(9-13(12)2)14(3)19-10-16-5-4-8-18-17(16)11-19/h6-7,9,14,16-18H,4-5,8,10-11H2,1-3H3
InChIKeyBMPTXEGUKMUMRS-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.05
Rot. Bonds2

About 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine

6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678696) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678696
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCc1ccc(C(C)N2CC3CCCNC3C2)cc1C
InChIInChI=1S/C17H26N2/c1-12-6-7-15(9-13(12)2)14(3)19-10-16-5-4-8-18-17(16)11-19/h6-7,9,14,16-18H,4-5,8,10-11H2,1-3H3
InChIKeyBMPTXEGUKMUMRS-UHFFFAOYSA-N
XLogP3.05
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine with MolForge

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Related Compounds

(4aS,7aS)-6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678911
6-[1-(3,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678537
(4aR,7aR)-6-[(1S)-1-phenylethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 66771891
(4aS,7aS)-6-[1-(2,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678958
(4aS,7aS)-6-[1-(4-propan-2-yloxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678943
(4aS,7aS)-6-[1-(3-nitrophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678797
6-(1-pyridin-3-ylethyl)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678299
(4aS,7aS)-6-[1-(2-methoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678927
6-[1-(5-bromo-2-fluorophenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678672
(4aS,7aS)-6-[1-(2,4-dimethoxyphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678758
4-[1-[(4aS,7aS)-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridin-6-yl]ethyl]benzene-1,3-diol
CID 102678932
(4aS,7aS)-6-[1-(5-bromo-1-benzofuran-2-yl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678942

Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678696) is 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is Cc1ccc(C(C)N2CC3CCCNC3C2)cc1C.
What is the InChIKey of 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is BMPTXEGUKMUMRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-12-6-7-15(9-13(12)2)14(3)19-10-16-5-4-8-18-17(16)11-19/h6-7,9,14,16-18H,4-5,8,10-11H2,1-3H3.
What are the key properties of 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine?
6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 258.41 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,4-dimethylphenyl)ethyl]-1,2,3,4,4a,5,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).