2-tert-butyl-4-ethyl-3H-azepine

C12H19N — CID 90743305

IUPAC2-tert-butyl-4-ethyl-3H-azepine
SMILESCCC1=CC=CN=C(C(C)(C)C)C1
InChIInChI=1S/C12H19N/c1-5-10-7-6-8-13-11(9-10)12(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyKOMRJWRPIDWRDF-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.73
Rot. Bonds1

About 2-tert-butyl-4-ethyl-3H-azepine

2-tert-butyl-4-ethyl-3H-azepine (PubChem CID 90743305) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 2-tert-butyl-4-ethyl-3H-azepine.

Molecular Properties

Compound Name2-tert-butyl-4-ethyl-3H-azepine
PubChem CID90743305
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name2-tert-butyl-4-ethyl-3H-azepine
SMILESCCC1=CC=CN=C(C(C)(C)C)C1
InChIInChI=1S/C12H19N/c1-5-10-7-6-8-13-11(9-10)12(2,3)4/h6-8H,5,9H2,1-4H3
InChIKeyKOMRJWRPIDWRDF-UHFFFAOYSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine
CID 91015106
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
5-tert-butyl-2-methyl-3H-azepine
CID 12982476
2-(4-tert-butylcyclohexyl)-3H-azepine
CID 57032865
2-(3,3-dimethylbutyl)-4H-pyridin-4-ide;2-methylpropane;bis(vanadium);vanadium(2+)
CID 58055106
6-(3,3-dimethylbutyl)-3H-pyridin-3-ide;2-methylpropane;bis(vanadium);vanadium(2+)
CID 58055324
2,5-dimethyl-3-(2-methylpropyl)-3H-azepine
CID 67560504
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950
3-Methyl-3-propan-2-yl-4-propylazepine
CID 91291807
(3Z,5Z,7Z)-2,3-di(propan-2-yl)azocine
CID 91866614
6-tert-butyl-2-methyl-3H-azepine
CID 123220382

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-ethyl-3H-azepine?
The IUPAC name of 2-tert-butyl-4-ethyl-3H-azepine (CID 90743305) is 2-tert-butyl-4-ethyl-3H-azepine.
What is the SMILES notation for 2-tert-butyl-4-ethyl-3H-azepine?
The canonical SMILES for 2-tert-butyl-4-ethyl-3H-azepine is CCC1=CC=CN=C(C(C)(C)C)C1.
What is the InChIKey of 2-tert-butyl-4-ethyl-3H-azepine?
The InChIKey is KOMRJWRPIDWRDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-5-10-7-6-8-13-11(9-10)12(2,3)4/h6-8H,5,9H2,1-4H3.
What are the key properties of 2-tert-butyl-4-ethyl-3H-azepine?
2-tert-butyl-4-ethyl-3H-azepine has a molecular weight of 177.29 g/mol, XLogP of 3.73, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-ethyl-3H-azepine is sourced from PubChem (CID 90743305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).