8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine

C13H18N4 — CID 660386

IUPAC8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine
SMILESCCCCc1nc2n[nH]c(N)c2c2c1CCC2
InChIInChI=1S/C13H18N4/c1-2-3-7-10-8-5-4-6-9(8)11-12(14)16-17-13(11)15-10/h2-7H2,1H3,(H3,14,15,16,17)
InChIKeyXWMBTDGQQVXIHW-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.37
Rot. Bonds3

About 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine

8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine (PubChem CID 660386) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine.

Molecular Properties

Compound Name8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine
PubChem CID660386
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine
SMILESCCCCc1nc2n[nH]c(N)c2c2c1CCC2
InChIInChI=1S/C13H18N4/c1-2-3-7-10-8-5-4-6-9(8)11-12(14)16-17-13(11)15-10/h2-7H2,1H3,(H3,14,15,16,17)
InChIKeyXWMBTDGQQVXIHW-UHFFFAOYSA-N
XLogP2.37
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
The IUPAC name of 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine (CID 660386) is 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine.
What is the SMILES notation for 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
The canonical SMILES for 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine is CCCCc1nc2n[nH]c(N)c2c2c1CCC2.
What is the InChIKey of 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
The InChIKey is XWMBTDGQQVXIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-2-3-7-10-8-5-4-6-9(8)11-12(14)16-17-13(11)15-10/h2-7H2,1H3,(H3,14,15,16,17).
What are the key properties of 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine has a molecular weight of 230.31 g/mol, XLogP of 2.37, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine is sourced from PubChem (CID 660386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).