4-ethyl-4H-azepine

C8H11N — CID 90736264

IUPAC4-ethyl-4H-azepine
SMILESCCC1C=CC=NC=C1
InChIInChI=1S/C8H11N/c1-2-8-4-3-6-9-7-5-8/h3-8H,2H2,1H3
InChIKeyNZAFJSLGNKRGEH-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.17
Rot. Bonds1

About 4-ethyl-4H-azepine

4-ethyl-4H-azepine (PubChem CID 90736264) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 4-ethyl-4H-azepine.

Molecular Properties

Compound Name4-ethyl-4H-azepine
PubChem CID90736264
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name4-ethyl-4H-azepine
SMILESCCC1C=CC=NC=C1
InChIInChI=1S/C8H11N/c1-2-8-4-3-6-9-7-5-8/h3-8H,2H2,1H3
InChIKeyNZAFJSLGNKRGEH-UHFFFAOYSA-N
XLogP2.17
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 ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

ethane;4-ethyl-4H-azepine
CID 172579858
4-propyl-4H-azepine
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5-ethylcyclopenta-1,3-diene;hafnium
CID 174248869
potassium;5-ethylcyclopenta-1,3-diene;hydride
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11-ethylbicyclo[6.5.0]trideca-1(8),2,4,6,9,12-hexaene
CID 91364988
4-ethyl-3-methyl-3,4-dihydropyridine
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3-(ethylamino)-3H-pyridin-2-one
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azete;ethane
CID 123917494
(7Z)-azocine
CID 66692791
2-tert-butyl-4,5-bis(2-methylbutan-2-yl)imidazole-2-carboxylic acid;5-ethylcyclopenta-1,3-diene
CID 89455431
(3Z,5Z,7Z)-azocine;dihydrochloride
CID 139959973
5,6-diethylcyclohexa-1,3-diene
CID 556515

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-4H-azepine?
The IUPAC name of 4-ethyl-4H-azepine (CID 90736264) is 4-ethyl-4H-azepine.
What is the SMILES notation for 4-ethyl-4H-azepine?
The canonical SMILES for 4-ethyl-4H-azepine is CCC1C=CC=NC=C1.
What is the InChIKey of 4-ethyl-4H-azepine?
The InChIKey is NZAFJSLGNKRGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-2-8-4-3-6-9-7-5-8/h3-8H,2H2,1H3.
What are the key properties of 4-ethyl-4H-azepine?
4-ethyl-4H-azepine has a molecular weight of 121.18 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-4H-azepine is sourced from PubChem (CID 90736264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).