2,2-dimethylazepine

C8H11N — CID 67754093

IUPAC2,2-dimethylazepine
SMILESCC1(C)C=CC=CC=N1
InChIInChI=1S/C8H11N/c1-8(2)6-4-3-5-7-9-8/h3-7H,1-2H3
InChIKeyVMSKWGMLURSXEZ-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.96
Rot. Bonds

About 2,2-dimethylazepine

2,2-dimethylazepine (PubChem CID 67754093) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2,2-dimethylazepine.

Molecular Properties

Compound Name2,2-dimethylazepine
PubChem CID67754093
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2,2-dimethylazepine
SMILESCC1(C)C=CC=CC=N1
InChIInChI=1S/C8H11N/c1-8(2)6-4-3-5-7-9-8/h3-7H,1-2H3
InChIKeyVMSKWGMLURSXEZ-UHFFFAOYSA-N
XLogP1.96
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,2-dimethylazepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylazepine?
The IUPAC name of 2,2-dimethylazepine (CID 67754093) is 2,2-dimethylazepine.
What is the SMILES notation for 2,2-dimethylazepine?
The canonical SMILES for 2,2-dimethylazepine is CC1(C)C=CC=CC=N1.
What is the InChIKey of 2,2-dimethylazepine?
The InChIKey is VMSKWGMLURSXEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-8(2)6-4-3-5-7-9-8/h3-7H,1-2H3.
What are the key properties of 2,2-dimethylazepine?
2,2-dimethylazepine has a molecular weight of 121.18 g/mol, XLogP of 1.96, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylazepine is sourced from PubChem (CID 67754093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).