4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C15H17N3 — CID 67988401

IUPAC4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCC(C)c1ccc2c(n1)c1ccncc1n2C
InChIInChI=1S/C15H17N3/c1-4-10(2)12-5-6-13-15(17-12)11-7-8-16-9-14(11)18(13)3/h5-10H,4H2,1-3H3
InChIKeyBXUZBIXEBQCMEM-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.63
Rot. Bonds2

About 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 67988401) has the molecular formula C15H17N3 and a molecular weight of 239.32 g/mol. Its IUPAC name is 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID67988401
Molecular FormulaC15H17N3
Molecular Weight239.32 g/mol
Exact Mass239.14
IUPAC Name4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESCCC(C)c1ccc2c(n1)c1ccncc1n2C
InChIInChI=1S/C15H17N3/c1-4-10(2)12-5-6-13-15(17-12)11-7-8-16-9-14(11)18(13)3/h5-10H,4H2,1-3H3
InChIKeyBXUZBIXEBQCMEM-UHFFFAOYSA-N
XLogP3.63
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 67988401) is 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is CCC(C)c1ccc2c(n1)c1ccncc1n2C.
What is the InChIKey of 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is BXUZBIXEBQCMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3/c1-4-10(2)12-5-6-13-15(17-12)11-7-8-16-9-14(11)18(13)3/h5-10H,4H2,1-3H3.
What are the key properties of 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 239.32 g/mol, XLogP of 3.63, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-8-methyl-3,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 67988401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).