4-ethyl-3H-azepine

C8H11N — CID 123802953

IUPAC4-ethyl-3H-azepine
SMILESCCC1=CC=CN=CC1
InChIInChI=1S/C8H11N/c1-2-8-4-3-6-9-7-5-8/h3-4,6-7H,2,5H2,1H3
InChIKeyJKKPNWNQDKJMNI-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.31
Rot. Bonds1

About 4-ethyl-3H-azepine

4-ethyl-3H-azepine (PubChem CID 123802953) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 4-ethyl-3H-azepine.

Molecular Properties

Compound Name4-ethyl-3H-azepine
PubChem CID123802953
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name4-ethyl-3H-azepine
SMILESCCC1=CC=CN=CC1
InChIInChI=1S/C8H11N/c1-2-8-4-3-6-9-7-5-8/h3-4,6-7H,2,5H2,1H3
InChIKeyJKKPNWNQDKJMNI-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

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Related Compounds

3H-Azepine
CID 21672373
7-fluoro-6-methyl-3H-azepine
CID 135211562
(3E)-N-ethenyl-4-fluoro-5-methyl-2-propan-2-ylidenehexa-3,5-dien-1-imine
CID 142433312
6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
CID 142943295
3-Fluoro-3,5-dimethylazepine
CID 143462932
5-Fluoro-3,3-dimethylazepine
CID 143657985
(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
2,5-dimethyl-3H-azepine
CID 11819081
3-(Difluoromethyl)-3,5-dimethylazepine
CID 142253957

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3H-azepine?
The IUPAC name of 4-ethyl-3H-azepine (CID 123802953) is 4-ethyl-3H-azepine.
What is the SMILES notation for 4-ethyl-3H-azepine?
The canonical SMILES for 4-ethyl-3H-azepine is CCC1=CC=CN=CC1.
What is the InChIKey of 4-ethyl-3H-azepine?
The InChIKey is JKKPNWNQDKJMNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-8-4-3-6-9-7-5-8/h3-4,6-7H,2,5H2,1H3.
What are the key properties of 4-ethyl-3H-azepine?
4-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 4-ethyl-3H-azepine is sourced from PubChem (CID 123802953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).