1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine

C11H22N2 — CID 144812865

IUPAC1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine
SMILESCN1CCC2CCNCC(C)(C)C21
InChIInChI=1S/C11H22N2/c1-11(2)8-12-6-4-9-5-7-13(3)10(9)11/h9-10,12H,4-8H2,1-3H3
InChIKeyLELRFUGVXVEVOR-UHFFFAOYSA-N
MW182.31 g/mol
LogP1.33
Rot. Bonds

About 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine

1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine (PubChem CID 144812865) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine.

Molecular Properties

Compound Name1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine
PubChem CID144812865
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC Name1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine
SMILESCN1CCC2CCNCC(C)(C)C21
InChIInChI=1S/C11H22N2/c1-11(2)8-12-6-4-9-5-7-13(3)10(9)11/h9-10,12H,4-8H2,1-3H3
InChIKeyLELRFUGVXVEVOR-UHFFFAOYSA-N
XLogP1.33
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine?
The IUPAC name of 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine (CID 144812865) is 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine.
What is the SMILES notation for 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine?
The canonical SMILES for 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine is CN1CCC2CCNCC(C)(C)C21.
What is the InChIKey of 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine?
The InChIKey is LELRFUGVXVEVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2/c1-11(2)8-12-6-4-9-5-7-13(3)10(9)11/h9-10,12H,4-8H2,1-3H3.
What are the key properties of 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine?
1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine has a molecular weight of 182.31 g/mol, XLogP of 1.33, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8,8-trimethyl-2,3,3a,4,5,6,7,8a-octahydropyrrolo[2,3-d]azepine is sourced from PubChem (CID 144812865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).