7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine

C12H23N — CID 143682451

IUPAC7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine
SMILESCCC1CC=C(C(C)(C)C)NCC1
InChIInChI=1S/C12H23N/c1-5-10-6-7-11(12(2,3)4)13-9-8-10/h7,10,13H,5-6,8-9H2,1-4H3
InChIKeyTZOASDJPCKRSFV-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.33
Rot. Bonds1

About 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine

7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine (PubChem CID 143682451) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine.

Molecular Properties

Compound Name7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine
PubChem CID143682451
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine
SMILESCCC1CC=C(C(C)(C)C)NCC1
InChIInChI=1S/C12H23N/c1-5-10-6-7-11(12(2,3)4)13-9-8-10/h7,10,13H,5-6,8-9H2,1-4H3
InChIKeyTZOASDJPCKRSFV-UHFFFAOYSA-N
XLogP3.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine?
The IUPAC name of 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine (CID 143682451) is 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine.
What is the SMILES notation for 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine?
The canonical SMILES for 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine is CCC1CC=C(C(C)(C)C)NCC1.
What is the InChIKey of 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine?
The InChIKey is TZOASDJPCKRSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-5-10-6-7-11(12(2,3)4)13-9-8-10/h7,10,13H,5-6,8-9H2,1-4H3.
What are the key properties of 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine?
7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine has a molecular weight of 181.32 g/mol, XLogP of 3.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-tert-butyl-4-ethyl-2,3,4,5-tetrahydro-1H-azepine is sourced from PubChem (CID 143682451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).