3,4-dimethyl-1H-azepine

C8H11N — CID 23559731

IUPAC3,4-dimethyl-1H-azepine
SMILESCC1=CC=CNC=C1C
InChIInChI=1S/C8H11N/c1-7-4-3-5-9-6-8(7)2/h3-6,9H,1-2H3
InChIKeyNPGLTCLYHLAYHL-UHFFFAOYSA-N
MW121.18 g/mol
LogP1.95
Rot. Bonds

About 3,4-dimethyl-1H-azepine

3,4-dimethyl-1H-azepine (PubChem CID 23559731) has the molecular formula C8H11N and a molecular weight of 121.18 g/mol. Its IUPAC name is 3,4-dimethyl-1H-azepine.

Molecular Properties

Compound Name3,4-dimethyl-1H-azepine
PubChem CID23559731
Molecular FormulaC8H11N
Molecular Weight121.18 g/mol
Exact Mass121.09
IUPAC Name3,4-dimethyl-1H-azepine
SMILESCC1=CC=CNC=C1C
InChIInChI=1S/C8H11N/c1-7-4-3-5-9-6-8(7)2/h3-6,9H,1-2H3
InChIKeyNPGLTCLYHLAYHL-UHFFFAOYSA-N
XLogP1.95
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.18
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-1H-azepine?
The IUPAC name of 3,4-dimethyl-1H-azepine (CID 23559731) is 3,4-dimethyl-1H-azepine.
What is the SMILES notation for 3,4-dimethyl-1H-azepine?
The canonical SMILES for 3,4-dimethyl-1H-azepine is CC1=CC=CNC=C1C.
What is the InChIKey of 3,4-dimethyl-1H-azepine?
The InChIKey is NPGLTCLYHLAYHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N/c1-7-4-3-5-9-6-8(7)2/h3-6,9H,1-2H3.
What are the key properties of 3,4-dimethyl-1H-azepine?
3,4-dimethyl-1H-azepine has a molecular weight of 121.18 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-1H-azepine is sourced from PubChem (CID 23559731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).