6-tert-butyl-2,6-dimethyl-1,4-diazepine

C11H18N2 — CID 90709132

IUPAC6-tert-butyl-2,6-dimethyl-1,4-diazepine
SMILESCC1=CN=CC(C)(C(C)(C)C)C=N1
InChIInChI=1S/C11H18N2/c1-9-6-12-7-11(5,8-13-9)10(2,3)4/h6-8H,1-5H3
InChIKeyOIPCCMMTAVWOQD-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.06
Rot. Bonds

About 6-tert-butyl-2,6-dimethyl-1,4-diazepine

6-tert-butyl-2,6-dimethyl-1,4-diazepine (PubChem CID 90709132) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 6-tert-butyl-2,6-dimethyl-1,4-diazepine.

Molecular Properties

Compound Name6-tert-butyl-2,6-dimethyl-1,4-diazepine
PubChem CID90709132
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name6-tert-butyl-2,6-dimethyl-1,4-diazepine
SMILESCC1=CN=CC(C)(C(C)(C)C)C=N1
InChIInChI=1S/C11H18N2/c1-9-6-12-7-11(5,8-13-9)10(2,3)4/h6-8H,1-5H3
InChIKeyOIPCCMMTAVWOQD-UHFFFAOYSA-N
XLogP3.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2,6-dimethyl-1,4-diazepine?
The IUPAC name of 6-tert-butyl-2,6-dimethyl-1,4-diazepine (CID 90709132) is 6-tert-butyl-2,6-dimethyl-1,4-diazepine.
What is the SMILES notation for 6-tert-butyl-2,6-dimethyl-1,4-diazepine?
The canonical SMILES for 6-tert-butyl-2,6-dimethyl-1,4-diazepine is CC1=CN=CC(C)(C(C)(C)C)C=N1.
What is the InChIKey of 6-tert-butyl-2,6-dimethyl-1,4-diazepine?
The InChIKey is OIPCCMMTAVWOQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-9-6-12-7-11(5,8-13-9)10(2,3)4/h6-8H,1-5H3.
What are the key properties of 6-tert-butyl-2,6-dimethyl-1,4-diazepine?
6-tert-butyl-2,6-dimethyl-1,4-diazepine has a molecular weight of 178.28 g/mol, XLogP of 3.06, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2,6-dimethyl-1,4-diazepine is sourced from PubChem (CID 90709132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).