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

C15H23N3 — CID 71596084

IUPAC3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESC#CCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C15H23N3/c1-3-4-6-12-10-14-8-5-7-13-9-11(2)16-15(17-12)18(13)14/h1,11-14H,4-10H2,2H3,(H,16,17)
InChIKeyBENXXWWTSTXHPF-UHFFFAOYSA-N
MW245.37 g/mol
LogP2.13
Rot. Bonds2

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

3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (PubChem CID 71596084) has the molecular formula C15H23N3 and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.

Molecular Properties

Compound Name3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
PubChem CID71596084
Molecular FormulaC15H23N3
Molecular Weight245.37 g/mol
Exact Mass245.19
IUPAC Name3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene
SMILESC#CCCC1CC2CCCC3CC(C)NC(=N1)N23
InChIInChI=1S/C15H23N3/c1-3-4-6-12-10-14-8-5-7-13-9-11(2)16-15(17-12)18(13)14/h1,11-14H,4-10H2,2H3,(H,16,17)
InChIKeyBENXXWWTSTXHPF-UHFFFAOYSA-N
XLogP2.13
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The IUPAC name of 3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene (CID 71596084) is 3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene.
What is the SMILES notation for 3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The canonical SMILES for 3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is C#CCCC1CC2CCCC3CC(C)NC(=N1)N23.
What is the InChIKey of 3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
The InChIKey is BENXXWWTSTXHPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3/c1-3-4-6-12-10-14-8-5-7-13-9-11(2)16-15(17-12)18(13)14/h1,11-14H,4-10H2,2H3,(H,16,17).
What are the key properties of 3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene?
3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene has a molecular weight of 245.37 g/mol, XLogP of 2.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-but-3-ynyl-11-methyl-2,12,13-triazatricyclo[7.3.1.05,13]tridec-1-ene is sourced from PubChem (CID 71596084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).