2,2,4-trimethyl-1,3-diazepine

C8H12N2 — CID 123300458

IUPAC2,2,4-trimethyl-1,3-diazepine
SMILESCC1=NC(C)(C)N=CC=C1
InChIInChI=1S/C8H12N2/c1-7-5-4-6-9-8(2,3)10-7/h4-6H,1-3H3
InChIKeyVCQGVGHBOJXGPD-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.82
Rot. Bonds

About 2,2,4-trimethyl-1,3-diazepine

2,2,4-trimethyl-1,3-diazepine (PubChem CID 123300458) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2,2,4-trimethyl-1,3-diazepine.

Molecular Properties

Compound Name2,2,4-trimethyl-1,3-diazepine
PubChem CID123300458
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2,2,4-trimethyl-1,3-diazepine
SMILESCC1=NC(C)(C)N=CC=C1
InChIInChI=1S/C8H12N2/c1-7-5-4-6-9-8(2,3)10-7/h4-6H,1-3H3
InChIKeyVCQGVGHBOJXGPD-UHFFFAOYSA-N
XLogP1.82
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 ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-N,4-N-diethylcyclohexa-2,5-diene-1,4-diimine
CID 15936105
N-butyl-2H-pyridin-3-imine
CID 19388629
N-propylcyclohexa-2,5-dien-1-imine
CID 21188343
N-propylpent-2-en-1-imine
CID 57277336
2,6-Dihydroazepin-3-imine
CID 57316147
(2E)-2-ethylidene-N-methylpyridin-3-imine
CID 68010674
7-methyl-4H-1,3-diazepine
CID 68092516
1,8-Diazaspiro[6.6]trideca-1,3,5,8,10,12-hexaene
CID 68314623
N-propan-2-yl-2H-pyridin-3-imine
CID 69530945
2-Methyl-4a,8a-dihydro-1,8-naphthyridine
CID 70335790
N-methyl-2H-pyridin-3-imine
CID 70547200
2-ethylidene-N-methylpyridin-3-imine
CID 77385875

Frequently Asked Questions

What is the IUPAC name of 2,2,4-trimethyl-1,3-diazepine?
The IUPAC name of 2,2,4-trimethyl-1,3-diazepine (CID 123300458) is 2,2,4-trimethyl-1,3-diazepine.
What is the SMILES notation for 2,2,4-trimethyl-1,3-diazepine?
The canonical SMILES for 2,2,4-trimethyl-1,3-diazepine is CC1=NC(C)(C)N=CC=C1.
What is the InChIKey of 2,2,4-trimethyl-1,3-diazepine?
The InChIKey is VCQGVGHBOJXGPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-7-5-4-6-9-8(2,3)10-7/h4-6H,1-3H3.
What are the key properties of 2,2,4-trimethyl-1,3-diazepine?
2,2,4-trimethyl-1,3-diazepine has a molecular weight of 136.20 g/mol, XLogP of 1.82, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,4-trimethyl-1,3-diazepine is sourced from PubChem (CID 123300458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).