2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine

C13H26N2 — CID 122520116

IUPAC2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
SMILESCC(C)(C)N1CCN2CCCCCC2C1
InChIInChI=1S/C13H26N2/c1-13(2,3)15-10-9-14-8-6-4-5-7-12(14)11-15/h12H,4-11H2,1-3H3
InChIKeyXXFMGMJESOTZPT-UHFFFAOYSA-N
MW210.36 g/mol
LogP2.35
Rot. Bonds

About 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine

2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine (PubChem CID 122520116) has the molecular formula C13H26N2 and a molecular weight of 210.36 g/mol. Its IUPAC name is 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine.

Molecular Properties

Compound Name2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
PubChem CID122520116
Molecular FormulaC13H26N2
Molecular Weight210.36 g/mol
Exact Mass210.21
IUPAC Name2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
SMILESCC(C)(C)N1CCN2CCCCCC2C1
InChIInChI=1S/C13H26N2/c1-13(2,3)15-10-9-14-8-6-4-5-7-12(14)11-15/h12H,4-11H2,1-3H3
InChIKeyXXFMGMJESOTZPT-UHFFFAOYSA-N
XLogP2.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine with MolForge

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Related Compounds

2-tert-butyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 23403360
(3S)-1-tert-butyl-3-pyrrolidin-1-ylpyrrolidine
CID 166567497
2-tert-butyl-1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazine;3-tert-butyl-3,8-diazabicyclo[3.2.1]octane;2-tert-butyl-2,6-diazaspiro[3.3]heptane;ethane;methane
CID 159193504
1-(1-tert-butylazetidin-3-yl)pyrrolidine;carbon dioxide;methane
CID 161313953
2-(2-methylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926914
1-(1-tert-butylpyrrolidin-3-yl)-1,4-diazepane
CID 117004540
1-azabicyclo[9.1.0]dodecane
CID 87228787
1-cyclohexylazocane
CID 23151203
1-cyclooctylpiperidine
CID 89210756
1-cyclooctylpyrrolidine
CID 23277874
1-[(3R)-1-tert-butylpyrrolidin-3-yl]-4-fluoropiperidine
CID 167291830
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-ethylbutan-1-amine
CID 79937927

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
The IUPAC name of 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine (CID 122520116) is 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine.
What is the SMILES notation for 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
The canonical SMILES for 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine is CC(C)(C)N1CCN2CCCCCC2C1.
What is the InChIKey of 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
The InChIKey is XXFMGMJESOTZPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2/c1-13(2,3)15-10-9-14-8-6-4-5-7-12(14)11-15/h12H,4-11H2,1-3H3.
What are the key properties of 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine?
2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine has a molecular weight of 210.36 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine is sourced from PubChem (CID 122520116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).