2-ethyl-3-methyl-3H-azepine

C9H13N — CID 91189360

IUPAC2-ethyl-3-methyl-3H-azepine
SMILESCCC1=NC=CC=CC1C
InChIInChI=1S/C9H13N/c1-3-9-8(2)6-4-5-7-10-9/h4-8H,3H2,1-2H3
InChIKeyXZRVGJKNFRXLSB-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.56
Rot. Bonds1

About 2-ethyl-3-methyl-3H-azepine

2-ethyl-3-methyl-3H-azepine (PubChem CID 91189360) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2-ethyl-3-methyl-3H-azepine.

Molecular Properties

Compound Name2-ethyl-3-methyl-3H-azepine
PubChem CID91189360
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2-ethyl-3-methyl-3H-azepine
SMILESCCC1=NC=CC=CC1C
InChIInChI=1S/C9H13N/c1-3-9-8(2)6-4-5-7-10-9/h4-8H,3H2,1-2H3
InChIKeyXZRVGJKNFRXLSB-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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-3H-azepine?
The IUPAC name of 2-ethyl-3-methyl-3H-azepine (CID 91189360) is 2-ethyl-3-methyl-3H-azepine.
What is the SMILES notation for 2-ethyl-3-methyl-3H-azepine?
The canonical SMILES for 2-ethyl-3-methyl-3H-azepine is CCC1=NC=CC=CC1C.
What is the InChIKey of 2-ethyl-3-methyl-3H-azepine?
The InChIKey is XZRVGJKNFRXLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-3-9-8(2)6-4-5-7-10-9/h4-8H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-3H-azepine?
2-ethyl-3-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 2-ethyl-3-methyl-3H-azepine is sourced from PubChem (CID 91189360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).