3-ethyl-6-methyl-3H-azepine

C9H13N — CID 123703062

IUPAC3-ethyl-6-methyl-3H-azepine
SMILESCCC1C=CC(C)=CN=C1
InChIInChI=1S/C9H13N/c1-3-9-5-4-8(2)6-10-7-9/h4-7,9H,3H2,1-2H3
InChIKeyMTSZBLUTXPLQKB-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.56
Rot. Bonds1

About 3-ethyl-6-methyl-3H-azepine

3-ethyl-6-methyl-3H-azepine (PubChem CID 123703062) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3-ethyl-6-methyl-3H-azepine.

Molecular Properties

Compound Name3-ethyl-6-methyl-3H-azepine
PubChem CID123703062
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3-ethyl-6-methyl-3H-azepine
SMILESCCC1C=CC(C)=CN=C1
InChIInChI=1S/C9H13N/c1-3-9-5-4-8(2)6-10-7-9/h4-7,9H,3H2,1-2H3
InChIKeyMTSZBLUTXPLQKB-UHFFFAOYSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.21
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

3aH-Isoindol
CID 15345461
6-[(Z)-3-fluoro-2-methylprop-1-enyl]-5-methyl-4H-azepine
CID 142943295
3-Fluoro-3,5-dimethylazepine
CID 143462932
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
5-ethyl-6-fluoro-3H-azepine
CID 172369735
3,6-dimethyl-3H-azepine
CID 10103165
5,5a-dihydro-4H-2-benzazepine
CID 18435514
3-Azabicyclo[4.1.0]hepta-2,4,6-triene
CID 45079532
6-propyl-3H-azepine
CID 53671035

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-6-methyl-3H-azepine?
The IUPAC name of 3-ethyl-6-methyl-3H-azepine (CID 123703062) is 3-ethyl-6-methyl-3H-azepine.
What is the SMILES notation for 3-ethyl-6-methyl-3H-azepine?
The canonical SMILES for 3-ethyl-6-methyl-3H-azepine is CCC1C=CC(C)=CN=C1.
What is the InChIKey of 3-ethyl-6-methyl-3H-azepine?
The InChIKey is MTSZBLUTXPLQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-3-9-5-4-8(2)6-10-7-9/h4-7,9H,3H2,1-2H3.
What are the key properties of 3-ethyl-6-methyl-3H-azepine?
3-ethyl-6-methyl-3H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.56, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-6-methyl-3H-azepine is sourced from PubChem (CID 123703062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).