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

C8H12N2 — CID 143263086

IUPAC2,4,4-trimethyl-1,3-diazepine
SMILESCC1=NC(C)(C)C=CC=N1
InChIInChI=1S/C8H12N2/c1-7-9-6-4-5-8(2,3)10-7/h4-6H,1-3H3
InChIKeyXCQZJDMXLWUCNK-UHFFFAOYSA-N
MW136.20 g/mol
LogP1.82
Rot. Bonds

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

2,4,4-trimethyl-1,3-diazepine (PubChem CID 143263086) has the molecular formula C8H12N2 and a molecular weight of 136.20 g/mol. Its IUPAC name is 2,4,4-trimethyl-1,3-diazepine.

Molecular Properties

Compound Name2,4,4-trimethyl-1,3-diazepine
PubChem CID143263086
Molecular FormulaC8H12N2
Molecular Weight136.20 g/mol
Exact Mass136.10
IUPAC Name2,4,4-trimethyl-1,3-diazepine
SMILESCC1=NC(C)(C)C=CC=N1
InChIInChI=1S/C8H12N2/c1-7-9-6-4-5-8(2,3)10-7/h4-6H,1-3H3
InChIKeyXCQZJDMXLWUCNK-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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Frequently Asked Questions

What is the IUPAC name of 2,4,4-trimethyl-1,3-diazepine?
The IUPAC name of 2,4,4-trimethyl-1,3-diazepine (CID 143263086) is 2,4,4-trimethyl-1,3-diazepine.
What is the SMILES notation for 2,4,4-trimethyl-1,3-diazepine?
The canonical SMILES for 2,4,4-trimethyl-1,3-diazepine is CC1=NC(C)(C)C=CC=N1.
What is the InChIKey of 2,4,4-trimethyl-1,3-diazepine?
The InChIKey is XCQZJDMXLWUCNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2/c1-7-9-6-4-5-8(2,3)10-7/h4-6H,1-3H3.
What are the key properties of 2,4,4-trimethyl-1,3-diazepine?
2,4,4-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 2,4,4-trimethyl-1,3-diazepine is sourced from PubChem (CID 143263086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).