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

C17H26N2 — CID 102678072

IUPAC1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCC(Cc1ccccc1)N1CCCC2CNCC21
InChIInChI=1S/C17H26N2/c1-2-16(11-14-7-4-3-5-8-14)19-10-6-9-15-12-18-13-17(15)19/h3-5,7-8,15-18H,2,6,9-13H2,1H3
InChIKeySPYPJMZGMOBWPY-UHFFFAOYSA-N
MW258.41 g/mol
LogP2.69
Rot. Bonds4

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

1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (PubChem CID 102678072) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is 1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.

Molecular Properties

Compound Name1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
PubChem CID102678072
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC Name1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
SMILESCCC(Cc1ccccc1)N1CCCC2CNCC21
InChIInChI=1S/C17H26N2/c1-2-16(11-14-7-4-3-5-8-14)19-10-6-9-15-12-18-13-17(15)19/h3-5,7-8,15-18H,2,6,9-13H2,1H3
InChIKeySPYPJMZGMOBWPY-UHFFFAOYSA-N
XLogP2.69
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

1-(1-phenylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677894
1-heptan-4-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678004
1-benzylsulfonyl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102680755
ethane;1-propan-2-yl-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 158751144
1-[1-(2-fluorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102677891
2-methyl-1-(1-phenylbutan-2-yl)pyrrolidine-3-carboxylic acid
CID 79383409
3-(1-butan-2-ylpyrrolidin-2-yl)piperidine
CID 66272787
(6aS)-1-benzyl-3,3a,4,5,6,6a-hexahydro-2H-pyrrolo[2,3-c]pyrrole
CID 155248085
1-[1-(1-benzothiophen-2-yl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678191
1-(1-cyclopropylpropan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678056
1-[1-(3-chlorophenyl)ethyl]-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 102678205
(4aR,7aR)-1-(1-benzylpyrrolidin-3-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine
CID 130975158

Frequently Asked Questions

What is the IUPAC name of 1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The IUPAC name of 1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine (CID 102678072) is 1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine.
What is the SMILES notation for 1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The canonical SMILES for 1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is CCC(Cc1ccccc1)N1CCCC2CNCC21.
What is the InChIKey of 1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
The InChIKey is SPYPJMZGMOBWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-2-16(11-14-7-4-3-5-8-14)19-10-6-9-15-12-18-13-17(15)19/h3-5,7-8,15-18H,2,6,9-13H2,1H3.
What are the key properties of 1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine?
1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine has a molecular weight of 258.41 g/mol, XLogP of 2.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-phenylbutan-2-yl)-2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridine is sourced from PubChem (CID 102678072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).