6-butyl-3-ethyl-3H-azepine

C12H19N — CID 123595956

IUPAC6-butyl-3-ethyl-3H-azepine
SMILESCCCCC1=CN=CC(CC)C=C1
InChIInChI=1S/C12H19N/c1-3-5-6-12-8-7-11(4-2)9-13-10-12/h7-11H,3-6H2,1-2H3
InChIKeyUUBLDRNJLLZTMV-UHFFFAOYSA-N
MW177.29 g/mol
LogP3.73
Rot. Bonds4

About 6-butyl-3-ethyl-3H-azepine

6-butyl-3-ethyl-3H-azepine (PubChem CID 123595956) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is 6-butyl-3-ethyl-3H-azepine.

Molecular Properties

Compound Name6-butyl-3-ethyl-3H-azepine
PubChem CID123595956
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name6-butyl-3-ethyl-3H-azepine
SMILESCCCCC1=CN=CC(CC)C=C1
InChIInChI=1S/C12H19N/c1-3-5-6-12-8-7-11(4-2)9-13-10-12/h7-11H,3-6H2,1-2H3
InChIKeyUUBLDRNJLLZTMV-UHFFFAOYSA-N
XLogP3.73
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
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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Frequently Asked Questions

What is the IUPAC name of 6-butyl-3-ethyl-3H-azepine?
The IUPAC name of 6-butyl-3-ethyl-3H-azepine (CID 123595956) is 6-butyl-3-ethyl-3H-azepine.
What is the SMILES notation for 6-butyl-3-ethyl-3H-azepine?
The canonical SMILES for 6-butyl-3-ethyl-3H-azepine is CCCCC1=CN=CC(CC)C=C1.
What is the InChIKey of 6-butyl-3-ethyl-3H-azepine?
The InChIKey is UUBLDRNJLLZTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N/c1-3-5-6-12-8-7-11(4-2)9-13-10-12/h7-11H,3-6H2,1-2H3.
What are the key properties of 6-butyl-3-ethyl-3H-azepine?
6-butyl-3-ethyl-3H-azepine has a molecular weight of 177.29 g/mol, XLogP of 3.73, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-3-ethyl-3H-azepine is sourced from PubChem (CID 123595956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).