6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine

C13H22N2 — CID 90962542

IUPAC6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine
SMILESCC(C)C1(C)C=NC=C(C(C)(C)C)C=N1
InChIInChI=1S/C13H22N2/c1-10(2)13(6)9-14-7-11(8-15-13)12(3,4)5/h7-10H,1-6H3
InChIKeyCRDONDJECOEMTE-UHFFFAOYSA-N
MW206.33 g/mol
LogP3.49
Rot. Bonds1

About 6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine

6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine (PubChem CID 90962542) has the molecular formula C13H22N2 and a molecular weight of 206.33 g/mol. Its IUPAC name is 6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine.

Molecular Properties

Compound Name6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine
PubChem CID90962542
Molecular FormulaC13H22N2
Molecular Weight206.33 g/mol
Exact Mass206.18
IUPAC Name6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine
SMILESCC(C)C1(C)C=NC=C(C(C)(C)C)C=N1
InChIInChI=1S/C13H22N2/c1-10(2)13(6)9-14-7-11(8-15-13)12(3,4)5/h7-10H,1-6H3
InChIKeyCRDONDJECOEMTE-UHFFFAOYSA-N
XLogP3.49
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 53.49
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-methyl-2-propan-2-yl-1,4-diazepine?
The IUPAC name of 6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine (CID 90962542) is 6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine.
What is the SMILES notation for 6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine?
The canonical SMILES for 6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine is CC(C)C1(C)C=NC=C(C(C)(C)C)C=N1.
What is the InChIKey of 6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine?
The InChIKey is CRDONDJECOEMTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2/c1-10(2)13(6)9-14-7-11(8-15-13)12(3,4)5/h7-10H,1-6H3.
What are the key properties of 6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine?
6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine has a molecular weight of 206.33 g/mol, XLogP of 3.49, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methyl-2-propan-2-yl-1,4-diazepine is sourced from PubChem (CID 90962542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).