2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

C13H22N2 — CID 79939338

IUPAC2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESC#CC(C)(C)N1CCCN2CCCC2C1
InChIInChI=1S/C13H22N2/c1-4-13(2,3)15-10-6-9-14-8-5-7-12(14)11-15/h1,12H,5-11H2,2-3H3
InChIKeyJEBUSCKDMRWAPU-UHFFFAOYSA-N
MW206.33 g/mol
LogP1.57
Rot. Bonds1

About 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine

2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (PubChem CID 79939338) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
PubChem CID79939338
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine
SMILESC#CC(C)(C)N1CCCN2CCCC2C1
InChIInChI=1S/C13H22N2/c1-4-13(2,3)15-10-6-9-14-8-5-7-12(14)11-15/h1,12H,5-11H2,2-3H3
InChIKeyJEBUSCKDMRWAPU-UHFFFAOYSA-N
XLogP1.57
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-methyl-2-(2-methylbut-3-yn-2-yl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazine
CID 79939266
2-(2-methylbutan-2-yl)-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926914
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-3,4,6,7,8,9,10,10a-octahydro-1H-pyrazino[1,2-a]azepine
CID 122520116
3-methyl-1-(2-methylbut-3-yn-2-yl)-1,4-diazepane
CID 64951213
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-3-methoxy-2-methylpropan-1-amine
CID 55166749
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2,4-dimethylpentan-1-amine
CID 63150020
2-cyclopropyl-2-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-amine
CID 63171783
1-(1-tert-butylazetidin-3-yl)pyrrolidine;carbon dioxide;methane
CID 161313953
2-cyclobutyl-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
CID 79926329
1-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-2-methylpropan-2-amine
CID 63151224

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The IUPAC name of 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine (CID 79939338) is 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The canonical SMILES for 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is C#CC(C)(C)N1CCCN2CCCC2C1.
What is the InChIKey of 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
The InChIKey is JEBUSCKDMRWAPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-4-13(2,3)15-10-6-9-14-8-5-7-12(14)11-15/h1,12H,5-11H2,2-3H3.
What are the key properties of 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine?
2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine has a molecular weight of 206.33 g/mol, XLogP of 1.57, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbut-3-yn-2-yl)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepine is sourced from PubChem (CID 79939338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).