2-tert-butyl-4,4,6-trimethyl-1,3-diazepine

C12H20N2 — CID 130390686

IUPAC2-tert-butyl-4,4,6-trimethyl-1,3-diazepine
SMILESCC1=CC(C)(C)N=C(C(C)(C)C)N=C1
InChIInChI=1S/C12H20N2/c1-9-7-12(5,6)14-10(13-8-9)11(2,3)4/h7-8H,1-6H3
InChIKeyYCKLXCUHNXXGRL-UHFFFAOYSA-N
MW192.31 g/mol
LogP3.24
Rot. Bonds

About 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine

2-tert-butyl-4,4,6-trimethyl-1,3-diazepine (PubChem CID 130390686) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine.

Molecular Properties

Compound Name2-tert-butyl-4,4,6-trimethyl-1,3-diazepine
PubChem CID130390686
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-tert-butyl-4,4,6-trimethyl-1,3-diazepine
SMILESCC1=CC(C)(C)N=C(C(C)(C)C)N=C1
InChIInChI=1S/C12H20N2/c1-9-7-12(5,6)14-10(13-8-9)11(2,3)4/h7-8H,1-6H3
InChIKeyYCKLXCUHNXXGRL-UHFFFAOYSA-N
XLogP3.24
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine?
The IUPAC name of 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine (CID 130390686) is 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine.
What is the SMILES notation for 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine?
The canonical SMILES for 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine is CC1=CC(C)(C)N=C(C(C)(C)C)N=C1.
What is the InChIKey of 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine?
The InChIKey is YCKLXCUHNXXGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-9-7-12(5,6)14-10(13-8-9)11(2,3)4/h7-8H,1-6H3.
What are the key properties of 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine?
2-tert-butyl-4,4,6-trimethyl-1,3-diazepine has a molecular weight of 192.31 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4,4,6-trimethyl-1,3-diazepine is sourced from PubChem (CID 130390686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).