2-ethyl-3,3,6-trimethylazepine

C11H17N — CID 171488498

IUPAC2-ethyl-3,3,6-trimethylazepine
SMILESCCC1=NC=C(C)C=CC1(C)C
InChIInChI=1S/C11H17N/c1-5-10-11(3,4)7-6-9(2)8-12-10/h6-8H,5H2,1-4H3
InChIKeyFCDRTTQTHMMNAG-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.34
Rot. Bonds1

About 2-ethyl-3,3,6-trimethylazepine

2-ethyl-3,3,6-trimethylazepine (PubChem CID 171488498) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 2-ethyl-3,3,6-trimethylazepine.

Molecular Properties

Compound Name2-ethyl-3,3,6-trimethylazepine
PubChem CID171488498
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name2-ethyl-3,3,6-trimethylazepine
SMILESCCC1=NC=C(C)C=CC1(C)C
InChIInChI=1S/C11H17N/c1-5-10-11(3,4)7-6-9(2)8-12-10/h6-8H,5H2,1-4H3
InChIKeyFCDRTTQTHMMNAG-UHFFFAOYSA-N
XLogP3.34
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3H-Azepine, 2,5-bis(1,1-dimethylethyl)-
CID 10998164
Methyl(ethyl) 3h azepine
CID 91189360
2-(2,2-dimethylpropyl)-4-fluoro-6-methyl-3H-azepine
CID 91015106
2,5-di(propan-2-yl)-3H-azepine
CID 10241356
2,5-dimethyl-3H-azepine
CID 11819081
5-tert-butyl-2-methyl-3H-azepine
CID 12982476
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
2,4,5-trimethyl-3H-azepine
CID 60088107
2,5-dimethyl-3-(2-methylpropyl)-3H-azepine
CID 67560504
6-(2,2-dimethylpropyl)-7-methyl-4H-azepine
CID 67560950
1,8,8-Trimethyl-4,9-dihydro-2-benzazepine
CID 67715130

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3,3,6-trimethylazepine?
The IUPAC name of 2-ethyl-3,3,6-trimethylazepine (CID 171488498) is 2-ethyl-3,3,6-trimethylazepine.
What is the SMILES notation for 2-ethyl-3,3,6-trimethylazepine?
The canonical SMILES for 2-ethyl-3,3,6-trimethylazepine is CCC1=NC=C(C)C=CC1(C)C.
What is the InChIKey of 2-ethyl-3,3,6-trimethylazepine?
The InChIKey is FCDRTTQTHMMNAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-5-10-11(3,4)7-6-9(2)8-12-10/h6-8H,5H2,1-4H3.
What are the key properties of 2-ethyl-3,3,6-trimethylazepine?
2-ethyl-3,3,6-trimethylazepine has a molecular weight of 163.26 g/mol, XLogP of 3.34, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3,3,6-trimethylazepine is sourced from PubChem (CID 171488498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).