5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine

C15H26N2 — CID 142152428

IUPAC5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine
SMILESCCC(C)(CC(C)(C)C)C1=NC=CC(C)C=N1
InChIInChI=1S/C15H26N2/c1-7-15(6,11-14(3,4)5)13-16-9-8-12(2)10-17-13/h8-10,12H,7,11H2,1-6H3
InChIKeyOLBRYEWCGWWTMJ-UHFFFAOYSA-N
MW234.39 g/mol
LogP4.47
Rot. Bonds3

About 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine

5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine (PubChem CID 142152428) has the molecular formula C15H26N2 and a molecular weight of 234.39 g/mol. Its IUPAC name is 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine.

Molecular Properties

Compound Name5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine
PubChem CID142152428
Molecular FormulaC15H26N2
Molecular Weight234.39 g/mol
Exact Mass234.21
IUPAC Name5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine
SMILESCCC(C)(CC(C)(C)C)C1=NC=CC(C)C=N1
InChIInChI=1S/C15H26N2/c1-7-15(6,11-14(3,4)5)13-16-9-8-12(2)10-17-13/h8-10,12H,7,11H2,1-6H3
InChIKeyOLBRYEWCGWWTMJ-UHFFFAOYSA-N
XLogP4.47
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.39
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine?
The IUPAC name of 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine (CID 142152428) is 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine.
What is the SMILES notation for 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine?
The canonical SMILES for 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine is CCC(C)(CC(C)(C)C)C1=NC=CC(C)C=N1.
What is the InChIKey of 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine?
The InChIKey is OLBRYEWCGWWTMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2/c1-7-15(6,11-14(3,4)5)13-16-9-8-12(2)10-17-13/h8-10,12H,7,11H2,1-6H3.
What are the key properties of 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine?
5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine has a molecular weight of 234.39 g/mol, XLogP of 4.47, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3,5,5-trimethylhexan-3-yl)-5H-1,3-diazepine is sourced from PubChem (CID 142152428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).