2,5-dimethyl-3H-azepine

C8H11N — CID 11819081

IUPAC2,5-dimethyl-3H-azepine
SMILESCC1=CCC(C)=NC=C1
InChIInChI=1S/C8H11N/c1-7-3-4-8(2)9-6-5-7/h3,5-6H,4H2,1-2H3
InChIKeyABNUTRBZPFADAF-UHFFFAOYSA-N
MW121.18 g/mol
LogP2.31
Rot. Bonds

About 2,5-dimethyl-3H-azepine

2,5-dimethyl-3H-azepine (PubChem CID 11819081) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 2,5-dimethyl-3H-azepine.

Molecular Properties

Compound Name2,5-dimethyl-3H-azepine
PubChem CID11819081
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name2,5-dimethyl-3H-azepine
SMILESCC1=CCC(C)=NC=C1
InChIInChI=1S/C8H11N/c1-7-3-4-8(2)9-6-5-7/h3,5-6H,4H2,1-2H3
InChIKeyABNUTRBZPFADAF-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 2,5-dimethyl-3H-azepine 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 2,5-dimethyl-3H-azepine?
The IUPAC name of 2,5-dimethyl-3H-azepine (CID 11819081) is 2,5-dimethyl-3H-azepine.
What is the SMILES notation for 2,5-dimethyl-3H-azepine?
The canonical SMILES for 2,5-dimethyl-3H-azepine is CC1=CCC(C)=NC=C1.
What is the InChIKey of 2,5-dimethyl-3H-azepine?
The InChIKey is ABNUTRBZPFADAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-3-4-8(2)9-6-5-7/h3,5-6H,4H2,1-2H3.
What are the key properties of 2,5-dimethyl-3H-azepine?
2,5-dimethyl-3H-azepine has a molecular weight of 121.18 g/mol, XLogP of 2.31, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-3H-azepine is sourced from PubChem (CID 11819081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).