2,2,6-trimethylazepine

C9H13N — CID 123809857

IUPAC2,2,6-trimethylazepine
SMILESCC1=CC=CC(C)(C)N=C1
InChIInChI=1S/C9H13N/c1-8-5-4-6-9(2,3)10-7-8/h4-7H,1-3H3
InChIKeyVLPPPSQCSIVFLB-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.35
Rot. Bonds

About 2,2,6-trimethylazepine

2,2,6-trimethylazepine (PubChem CID 123809857) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,2,6-trimethylazepine.

Molecular Properties

Compound Name2,2,6-trimethylazepine
PubChem CID123809857
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,2,6-trimethylazepine
SMILESCC1=CC=CC(C)(C)N=C1
InChIInChI=1S/C9H13N/c1-8-5-4-6-9(2,3)10-7-8/h4-7H,1-3H3
InChIKeyVLPPPSQCSIVFLB-UHFFFAOYSA-N
XLogP2.35
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 ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

N-[(4Z)-6-fluoro-3-methylidenehepta-1,4,6-trien-2-yl]-2-methylprop-2-en-1-imine
CID 145540462
6-methyl-2-(trifluoromethyl)-2H-azepine
CID 166944561
2,3-dimethyl-6-(trifluoromethyl)-2H-azepine
CID 171493518
2-Fluoro-2,5-dimethylazepine
CID 178157992
(E)-N-tert-butyl-2-methylpent-2-en-1-imine
CID 10582977
2-methyl-2-pentenal N-allylimine
CID 129747538
lithium N-tert-butyl-1-[3-(tert-butyliminomethyl)benzene-2-id-1-yl]methanimine
CID 138967381
1-(5-fluorocyclohepta-1,3,6-trien-1-yl)-N-methylmethanimine
CID 143995117
1-phenyl-N-propylmethanimine;yttrium
CID 58003847
(2E,4E)-N-butyl-2-methyl-6-methylideneocta-2,4,7-trien-1-imine
CID 60138499
2,2,3-Trimethylazepine
CID 67621169
2,2-Dimethylazepine
CID 67754093

Frequently Asked Questions

What is the IUPAC name of 2,2,6-trimethylazepine?
The IUPAC name of 2,2,6-trimethylazepine (CID 123809857) is 2,2,6-trimethylazepine.
What is the SMILES notation for 2,2,6-trimethylazepine?
The canonical SMILES for 2,2,6-trimethylazepine is CC1=CC=CC(C)(C)N=C1.
What is the InChIKey of 2,2,6-trimethylazepine?
The InChIKey is VLPPPSQCSIVFLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-8-5-4-6-9(2,3)10-7-8/h4-7H,1-3H3.
What are the key properties of 2,2,6-trimethylazepine?
2,2,6-trimethylazepine has a molecular weight of 135.21 g/mol, XLogP of 2.35, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,6-trimethylazepine is sourced from PubChem (CID 123809857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).