3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

C15H27N3 — CID 71596366

IUPAC3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C15H27N3/c1-3-4-6-12-10-14-8-5-7-13-9-11(2)16-15(17-12)18(13)14/h11-14H,3-10H2,1-2H3,(H,16,17)
InChIKeyNNCDDUIBHBGEOW-UHFFFAOYSA-N
MW249.40 g/mol
LogP2.91
Rot. Bonds3

About 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene

3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596366) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596366
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC Name3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESCCCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C15H27N3/c1-3-4-6-12-10-14-8-5-7-13-9-11(2)16-15(17-12)18(13)14/h11-14H,3-10H2,1-2H3,(H,16,17)
InChIKeyNNCDDUIBHBGEOW-UHFFFAOYSA-N
XLogP2.91
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596366) is 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is CCCCC1CC2CCCC3CC(C)NC(=N1)N23.
What is the InChIKey of 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is NNCDDUIBHBGEOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3/c1-3-4-6-12-10-14-8-5-7-13-9-11(2)16-15(17-12)18(13)14/h11-14H,3-10H2,1-2H3,(H,16,17).
What are the key properties of 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 249.40 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).