3,3,6-trimethylazepine

C9H13N — CID 91106496

IUPAC3,3,6-trimethylazepine
SMILESCC1=CN=CC(C)(C)C=C1
InChIInChI=1S/C9H13N/c1-8-4-5-9(2,3)7-10-6-8/h4-7H,1-3H3
InChIKeyJWAQCZWWGFEHLP-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.56
Rot. Bonds

About 3,3,6-trimethylazepine

3,3,6-trimethylazepine (PubChem CID 91106496) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 3,3,6-trimethylazepine.

Molecular Properties

Compound Name3,3,6-trimethylazepine
PubChem CID91106496
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name3,3,6-trimethylazepine
SMILESCC1=CN=CC(C)(C)C=C1
InChIInChI=1S/C9H13N/c1-8-4-5-9(2,3)7-10-6-8/h4-7H,1-3H3
InChIKeyJWAQCZWWGFEHLP-UHFFFAOYSA-N
XLogP2.56
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
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

Analyze 3,3,6-trimethylazepine 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 3,3,6-trimethylazepine?
The IUPAC name of 3,3,6-trimethylazepine (CID 91106496) is 3,3,6-trimethylazepine.
What is the SMILES notation for 3,3,6-trimethylazepine?
The canonical SMILES for 3,3,6-trimethylazepine is CC1=CN=CC(C)(C)C=C1.
What is the InChIKey of 3,3,6-trimethylazepine?
The InChIKey is JWAQCZWWGFEHLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-8-4-5-9(2,3)7-10-6-8/h4-7H,1-3H3.
What are the key properties of 3,3,6-trimethylazepine?
3,3,6-trimethylazepine has a molecular weight of 135.21 g/mol, XLogP of 2.56, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,6-trimethylazepine is sourced from PubChem (CID 91106496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).