6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine

C11H19N — CID 155267523

IUPAC6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine
SMILESCCC1=C(C)C=C(C)C(C)NC1
InChIInChI=1S/C11H19N/c1-5-11-7-12-10(4)8(2)6-9(11)3/h6,10,12H,5,7H2,1-4H3
InChIKeyFBGGOBNHBFXYTG-UHFFFAOYSA-N
MW165.28 g/mol
LogP2.65
Rot. Bonds1

About 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine

6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine (PubChem CID 155267523) has the molecular formula C11H19N and a molecular weight of 165.28 g/mol. Its IUPAC name is 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine.

Molecular Properties

Compound Name6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine
PubChem CID155267523
Molecular FormulaC11H19N
Molecular Weight165.28 g/mol
Exact Mass165.15
IUPAC Name6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine
SMILESCCC1=C(C)C=C(C)C(C)NC1
InChIInChI=1S/C11H19N/c1-5-11-7-12-10(4)8(2)6-9(11)3/h6,10,12H,5,7H2,1-4H3
InChIKeyFBGGOBNHBFXYTG-UHFFFAOYSA-N
XLogP2.65
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.28
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine?
The IUPAC name of 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine (CID 155267523) is 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine.
What is the SMILES notation for 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine?
The canonical SMILES for 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine is CCC1=C(C)C=C(C)C(C)NC1.
What is the InChIKey of 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine?
The InChIKey is FBGGOBNHBFXYTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N/c1-5-11-7-12-10(4)8(2)6-9(11)3/h6,10,12H,5,7H2,1-4H3.
What are the key properties of 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine?
6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine has a molecular weight of 165.28 g/mol, XLogP of 2.65, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-2,3,5-trimethyl-2,7-dihydro-1H-azepine is sourced from PubChem (CID 155267523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).