2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine

C11H18N2 — CID 171488510

IUPAC2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine
SMILESCC1=NC=C(C(C)C)C(C)(C)C=N1
InChIInChI=1S/C11H18N2/c1-8(2)10-6-12-9(3)13-7-11(10,4)5/h6-8H,1-5H3
InChIKeyMHYQGUJVPJOFAR-UHFFFAOYSA-N
MW178.28 g/mol
LogP3.06
Rot. Bonds1

About 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine

2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine (PubChem CID 171488510) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine.

Molecular Properties

Compound Name2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine
PubChem CID171488510
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine
SMILESCC1=NC=C(C(C)C)C(C)(C)C=N1
InChIInChI=1S/C11H18N2/c1-8(2)10-6-12-9(3)13-7-11(10,4)5/h6-8H,1-5H3
InChIKeyMHYQGUJVPJOFAR-UHFFFAOYSA-N
XLogP3.06
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
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 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine?
The IUPAC name of 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine (CID 171488510) is 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine.
What is the SMILES notation for 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine?
The canonical SMILES for 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine is CC1=NC=C(C(C)C)C(C)(C)C=N1.
What is the InChIKey of 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine?
The InChIKey is MHYQGUJVPJOFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-8(2)10-6-12-9(3)13-7-11(10,4)5/h6-8H,1-5H3.
What are the key properties of 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine?
2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine has a molecular weight of 178.28 g/mol, XLogP of 3.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,5-trimethyl-6-propan-2-yl-1,3-diazepine is sourced from PubChem (CID 171488510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).