1,2,3,5,6-pentamethylazepine

C11H17N — CID 139991219

IUPAC1,2,3,5,6-pentamethylazepine
SMILESCC1=CC(C)=C(C)N(C)C=C1C
InChIInChI=1S/C11H17N/c1-8-6-9(2)11(4)12(5)7-10(8)3/h6-7H,1-5H3
InChIKeyYFKYODUXEXOKPJ-UHFFFAOYSA-N
MW163.26 g/mol
LogP3.08
Rot. Bonds

About 1,2,3,5,6-pentamethylazepine

1,2,3,5,6-pentamethylazepine (PubChem CID 139991219) has the molecular formula C11H17N and a molecular weight of 163.26 g/mol. Its IUPAC name is 1,2,3,5,6-pentamethylazepine.

Molecular Properties

Compound Name1,2,3,5,6-pentamethylazepine
PubChem CID139991219
Molecular FormulaC11H17N
Molecular Weight163.26 g/mol
Exact Mass163.14
IUPAC Name1,2,3,5,6-pentamethylazepine
SMILESCC1=CC(C)=C(C)N(C)C=C1C
InChIInChI=1S/C11H17N/c1-8-6-9(2)11(4)12(5)7-10(8)3/h6-7H,1-5H3
InChIKeyYFKYODUXEXOKPJ-UHFFFAOYSA-N
XLogP3.08
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.26
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1,2,3,5,6-pentamethylazepine?
The IUPAC name of 1,2,3,5,6-pentamethylazepine (CID 139991219) is 1,2,3,5,6-pentamethylazepine.
What is the SMILES notation for 1,2,3,5,6-pentamethylazepine?
The canonical SMILES for 1,2,3,5,6-pentamethylazepine is CC1=CC(C)=C(C)N(C)C=C1C.
What is the InChIKey of 1,2,3,5,6-pentamethylazepine?
The InChIKey is YFKYODUXEXOKPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N/c1-8-6-9(2)11(4)12(5)7-10(8)3/h6-7H,1-5H3.
What are the key properties of 1,2,3,5,6-pentamethylazepine?
1,2,3,5,6-pentamethylazepine has a molecular weight of 163.26 g/mol, XLogP of 3.08, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,3,5,6-pentamethylazepine is sourced from PubChem (CID 139991219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).