3,7-ditert-butyl-5-methyl-4H-diazepine

C14H24N2 — CID 3566905

IUPAC3,7-ditert-butyl-5-methyl-4H-diazepine
SMILESCC1=CC(C(C)(C)C)=NN=C(C(C)(C)C)C1
InChIInChI=1S/C14H24N2/c1-10-8-11(13(2,3)4)15-16-12(9-10)14(5,6)7/h8H,9H2,1-7H3
InChIKeyNTQUNDRVPWKNBL-UHFFFAOYSA-N
MW220.36 g/mol
LogP4.23
Rot. Bonds

About 3,7-ditert-butyl-5-methyl-4H-diazepine

3,7-ditert-butyl-5-methyl-4H-diazepine (PubChem CID 3566905) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is 3,7-ditert-butyl-5-methyl-4H-diazepine.

Molecular Properties

Compound Name3,7-ditert-butyl-5-methyl-4H-diazepine
PubChem CID3566905
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name3,7-ditert-butyl-5-methyl-4H-diazepine
SMILESCC1=CC(C(C)(C)C)=NN=C(C(C)(C)C)C1
InChIInChI=1S/C14H24N2/c1-10-8-11(13(2,3)4)15-16-12(9-10)14(5,6)7/h8H,9H2,1-7H3
InChIKeyNTQUNDRVPWKNBL-UHFFFAOYSA-N
XLogP4.23
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3,7-ditert-butyl-5-methyl-4H-diazepine?
The IUPAC name of 3,7-ditert-butyl-5-methyl-4H-diazepine (CID 3566905) is 3,7-ditert-butyl-5-methyl-4H-diazepine.
What is the SMILES notation for 3,7-ditert-butyl-5-methyl-4H-diazepine?
The canonical SMILES for 3,7-ditert-butyl-5-methyl-4H-diazepine is CC1=CC(C(C)(C)C)=NN=C(C(C)(C)C)C1.
What is the InChIKey of 3,7-ditert-butyl-5-methyl-4H-diazepine?
The InChIKey is NTQUNDRVPWKNBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N2/c1-10-8-11(13(2,3)4)15-16-12(9-10)14(5,6)7/h8H,9H2,1-7H3.
What are the key properties of 3,7-ditert-butyl-5-methyl-4H-diazepine?
3,7-ditert-butyl-5-methyl-4H-diazepine has a molecular weight of 220.36 g/mol, XLogP of 4.23, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,7-ditert-butyl-5-methyl-4H-diazepine is sourced from PubChem (CID 3566905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).