2,5,7-trimethyl-4H-azepine

C9H13N — CID 143041208

IUPAC2,5,7-trimethyl-4H-azepine
SMILESCC1=CC(C)=NC(C)=CC1
InChIInChI=1S/C9H13N/c1-7-4-5-8(2)10-9(3)6-7/h5-6H,4H2,1-3H3
InChIKeyYDAWPCFFPVTVBJ-UHFFFAOYSA-N
MW135.21 g/mol
LogP2.70
Rot. Bonds

About 2,5,7-trimethyl-4H-azepine

2,5,7-trimethyl-4H-azepine (PubChem CID 143041208) has the molecular formula C9H13N and a molecular weight of 135.21 g/mol. Its IUPAC name is 2,5,7-trimethyl-4H-azepine.

Molecular Properties

Compound Name2,5,7-trimethyl-4H-azepine
PubChem CID143041208
Molecular FormulaC9H13N
Molecular Weight135.21 g/mol
Exact Mass135.10
IUPAC Name2,5,7-trimethyl-4H-azepine
SMILESCC1=CC(C)=NC(C)=CC1
InChIInChI=1S/C9H13N/c1-7-4-5-8(2)10-9(3)6-7/h5-6H,4H2,1-3H3
InChIKeyYDAWPCFFPVTVBJ-UHFFFAOYSA-N
XLogP2.70
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 ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

5,7-Dimethyl-2-trifluoromethyl-4H-azepine
CID 14610094
3,7-dimethyl-2-(trifluoromethyl)-4H-azepine
CID 134915987
1-Fluoro-2,4,7-trimethyl-1-azoniacyclohepta-1,3,5,6-tetraene
CID 91217586
(E)-3-fluoro-N-prop-1-en-2-ylpent-3-en-2-imine
CID 117805296
(E)-4-fluoro-3-methyl-N-prop-1-en-2-ylpent-3-en-2-imine
CID 169881397
2,4,6-Trimethyl-1-azacyclohepta-2,4,6,7-tetraene
CID 71347975
(E)-1,1,1-trifluoro-4-methyl-N-prop-1-en-2-ylhex-3-en-2-imine
CID 153342668
3-fluoro-4-methyl-N-[(E)-pent-2-en-2-yl]pent-3-en-2-imine
CID 168972427
4-ethyl-6-methyl-2H-pyridin-2-ide;tungsten
CID 58325786
2-methyl-5-propan-2-yl-3H-pyrrole
CID 58477147
2-[(Z)-but-1-enyl]-4,5-dimethyl-3H-pyrrole
CID 59879718
2,5-Dimethyl-3-methylidenepyrrole
CID 85519008

Frequently Asked Questions

What is the IUPAC name of 2,5,7-trimethyl-4H-azepine?
The IUPAC name of 2,5,7-trimethyl-4H-azepine (CID 143041208) is 2,5,7-trimethyl-4H-azepine.
What is the SMILES notation for 2,5,7-trimethyl-4H-azepine?
The canonical SMILES for 2,5,7-trimethyl-4H-azepine is CC1=CC(C)=NC(C)=CC1.
What is the InChIKey of 2,5,7-trimethyl-4H-azepine?
The InChIKey is YDAWPCFFPVTVBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N/c1-7-4-5-8(2)10-9(3)6-7/h5-6H,4H2,1-3H3.
What are the key properties of 2,5,7-trimethyl-4H-azepine?
2,5,7-trimethyl-4H-azepine has a molecular weight of 135.21 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,7-trimethyl-4H-azepine is sourced from PubChem (CID 143041208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).