6-ethyl-3H-azepine

C8H11N — CID 91495645

IUPAC6-ethyl-3H-azepine
SMILESCCC1=CN=CCC=C1
InChIInChI=1S/C8H11N/c1-2-8-5-3-4-6-9-7-8/h3,5-7H,2,4H2,1H3
InChIKeyZHOIDJUNFMELJQ-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.31
Rot. Bonds1

About 6-ethyl-3H-azepine

6-ethyl-3H-azepine (PubChem CID 91495645) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 6-ethyl-3H-azepine.

Molecular Properties

Compound Name6-ethyl-3H-azepine
PubChem CID91495645
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name6-ethyl-3H-azepine
SMILESCCC1=CN=CCC=C1
InChIInChI=1S/C8H11N/c1-2-8-5-3-4-6-9-7-8/h3,5-7H,2,4H2,1H3
InChIKeyZHOIDJUNFMELJQ-UHFFFAOYSA-N
XLogP2.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 6-ethyl-3H-azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2H-1,4-Benzodiazepine
CID 21162934
N-[2-methyl-3-methylidene-5-(trifluoromethyl)hepta-1,4,6-trienyl]ethanimine
CID 91593348
7-fluoro-6-methyl-3H-azepine
CID 135211562
6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
CID 142943295
3-Fluoro-3,5-dimethylazepine
CID 143462932
(4E)-N-ethenyl-4-fluoro-6-methyl-2,3-dimethylidenehepta-4,6-dien-1-imine
CID 143759855
(4E)-4-[(3Z,5Z)-7-fluoro-3-methyl-2-methylidenehepta-3,5-dienylidene]-3H-pyridine
CID 156341896
4-methyl-6-(trifluoromethyl)-3H-azepine
CID 156452760
3-Fluoro-3,6-dimethylazepine
CID 178157715
3,6-ditert-butyl-3H-azepine
CID 10987408
2,5-dimethyl-3H-azepine
CID 11819081
3,5-ditert-butyl-3H-azepine
CID 134891208

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3H-azepine?
The IUPAC name of 6-ethyl-3H-azepine (CID 91495645) is 6-ethyl-3H-azepine.
What is the SMILES notation for 6-ethyl-3H-azepine?
The canonical SMILES for 6-ethyl-3H-azepine is CCC1=CN=CCC=C1.
What is the InChIKey of 6-ethyl-3H-azepine?
The InChIKey is ZHOIDJUNFMELJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-8-5-3-4-6-9-7-8/h3,5-7H,2,4H2,1H3.
What are the key properties of 6-ethyl-3H-azepine?
6-ethyl-3H-azepine has a molecular weight of 121.18 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3H-azepine is sourced from PubChem (CID 91495645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).