3,5,7-trimethyl-4H-diazepine

C8H12N2 — CID 585913

IUPAC3,5,7-trimethyl-4H-diazepine
SMILESCC1=CC(C)=NN=C(C)C1
InChIInChI=1S/C8H12N2/c1-6-4-7(2)9-10-8(3)5-6/h4H,5H2,1-3H3
InChIKeyKTRYUGCCKRHLIU-UHFFFAOYSA-N
MW136.20 g/mol
LogP2.17
Rot. Bonds

About 3,5,7-trimethyl-4H-diazepine

3,5,7-trimethyl-4H-diazepine (PubChem CID 585913) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 3,5,7-trimethyl-4H-diazepine.

Molecular Properties

Compound Name3,5,7-trimethyl-4H-diazepine
PubChem CID585913
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name3,5,7-trimethyl-4H-diazepine
SMILESCC1=CC(C)=NN=C(C)C1
InChIInChI=1S/C8H12N2/c1-6-4-7(2)9-10-8(3)5-6/h4H,5H2,1-3H3
InChIKeyKTRYUGCCKRHLIU-UHFFFAOYSA-N
XLogP2.17
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,5,7-trimethyl-4H-diazepine?
The IUPAC name of 3,5,7-trimethyl-4H-diazepine (CID 585913) is 3,5,7-trimethyl-4H-diazepine.
What is the SMILES notation for 3,5,7-trimethyl-4H-diazepine?
The canonical SMILES for 3,5,7-trimethyl-4H-diazepine is CC1=CC(C)=NN=C(C)C1.
What is the InChIKey of 3,5,7-trimethyl-4H-diazepine?
The InChIKey is KTRYUGCCKRHLIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-6-4-7(2)9-10-8(3)5-6/h4H,5H2,1-3H3.
What are the key properties of 3,5,7-trimethyl-4H-diazepine?
3,5,7-trimethyl-4H-diazepine has a molecular weight of 136.20 g/mol, XLogP of 2.17, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,7-trimethyl-4H-diazepine is sourced from PubChem (CID 585913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).