ethane;5-ethyl-2-methyl-3H-azepine

C15H31N — CID 143699615

IUPACethane;5-ethyl-2-methyl-3H-azepine
SMILESCC.CC.CC.CCC1=CCC(C)=NC=C1
InChIInChI=1S/C9H13N.3C2H6/c1-3-9-5-4-8(2)10-7-6-9;3*1-2/h5-7H,3-4H2,1-2H3;3*1-2H3
InChIKeyRGDSOSOXCRUZSL-UHFFFAOYSA-N
MW225.42 g/mol
LogP5.78
Rot. Bonds1

About ethane;5-ethyl-2-methyl-3H-azepine

ethane;5-ethyl-2-methyl-3H-azepine (PubChem CID 143699615) has the molecular formula C15H31N and a molecular weight of 225.42 g/mol. Its IUPAC name is ethane;5-ethyl-2-methyl-3H-azepine.

Molecular Properties

Compound Nameethane;5-ethyl-2-methyl-3H-azepine
PubChem CID143699615
Molecular FormulaC15H31N
Molecular Weight225.42 g/mol
Exact Mass225.25
IUPAC Nameethane;5-ethyl-2-methyl-3H-azepine
SMILESCC.CC.CC.CCC1=CCC(C)=NC=C1
InChIInChI=1S/C9H13N.3C2H6/c1-3-9-5-4-8(2)10-7-6-9;3*1-2/h5-7H,3-4H2,1-2H3;3*1-2H3
InChIKeyRGDSOSOXCRUZSL-UHFFFAOYSA-N
XLogP5.78
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500225.42
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;5-ethyl-2-methyl-3H-azepine?
The IUPAC name of ethane;5-ethyl-2-methyl-3H-azepine (CID 143699615) is ethane;5-ethyl-2-methyl-3H-azepine.
What is the SMILES notation for ethane;5-ethyl-2-methyl-3H-azepine?
The canonical SMILES for ethane;5-ethyl-2-methyl-3H-azepine is CC.CC.CC.CCC1=CCC(C)=NC=C1.
What is the InChIKey of ethane;5-ethyl-2-methyl-3H-azepine?
The InChIKey is RGDSOSOXCRUZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N.3C2H6/c1-3-9-5-4-8(2)10-7-6-9;3*1-2/h5-7H,3-4H2,1-2H3;3*1-2H3.
What are the key properties of ethane;5-ethyl-2-methyl-3H-azepine?
ethane;5-ethyl-2-methyl-3H-azepine has a molecular weight of 225.42 g/mol, XLogP of 5.78, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;5-ethyl-2-methyl-3H-azepine is sourced from PubChem (CID 143699615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).