6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine

C14H28N2 — CID 23402551

IUPAC6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine
SMILESCN1CCNC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C14H28N2/c1-13(2,3)11-10-16(7)9-8-15-12(11)14(4,5)6/h15H,8-10H2,1-7H3
InChIKeyDDEOKNLOVOZWCB-UHFFFAOYSA-N
MW224.39 g/mol
LogP2.87
Rot. Bonds

About 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine

6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine (PubChem CID 23402551) has the molecular formula C14H28N2 and a molecular weight of 224.39 g/mol. Its IUPAC name is 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine.

Molecular Properties

Compound Name6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine
PubChem CID23402551
Molecular FormulaC14H28N2
Molecular Weight224.39 g/mol
Exact Mass224.23
IUPAC Name6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine
SMILESCN1CCNC(C(C)(C)C)=C(C(C)(C)C)C1
InChIInChI=1S/C14H28N2/c1-13(2,3)11-10-16(7)9-8-15-12(11)14(4,5)6/h15H,8-10H2,1-7H3
InChIKeyDDEOKNLOVOZWCB-UHFFFAOYSA-N
XLogP2.87
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.39
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine?
The IUPAC name of 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine (CID 23402551) is 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine.
What is the SMILES notation for 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine?
The canonical SMILES for 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine is CN1CCNC(C(C)(C)C)=C(C(C)(C)C)C1.
What is the InChIKey of 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine?
The InChIKey is DDEOKNLOVOZWCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H28N2/c1-13(2,3)11-10-16(7)9-8-15-12(11)14(4,5)6/h15H,8-10H2,1-7H3.
What are the key properties of 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine?
6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine has a molecular weight of 224.39 g/mol, XLogP of 2.87, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-ditert-butyl-4-methyl-1,2,3,5-tetrahydro-1,4-diazepine is sourced from PubChem (CID 23402551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).