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

C13H18N4 — CID 661709

IUPAC8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine
SMILESCC(C)Cc1nc2n[nH]c(N)c2c2c1CCC2
InChIInChI=1S/C13H18N4/c1-7(2)6-10-8-4-3-5-9(8)11-12(14)16-17-13(11)15-10/h7H,3-6H2,1-2H3,(H3,14,15,16,17)
InChIKeyYBCQZRZPQCTREM-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.23
Rot. Bonds2

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

8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine (PubChem CID 661709) has the molecular formula C13H18N4 and a molecular weight of 230.31 g/mol. Its IUPAC name is 8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine.

Molecular Properties

Compound Name8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine
PubChem CID661709
Molecular FormulaC13H18N4
Molecular Weight230.31 g/mol
Exact Mass230.15
IUPAC Name8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine
SMILESCC(C)Cc1nc2n[nH]c(N)c2c2c1CCC2
InChIInChI=1S/C13H18N4/c1-7(2)6-10-8-4-3-5-9(8)11-12(14)16-17-13(11)15-10/h7H,3-6H2,1-2H3,(H3,14,15,16,17)
InChIKeyYBCQZRZPQCTREM-UHFFFAOYSA-N
XLogP2.23
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
The IUPAC name of 8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine (CID 661709) is 8-(2-methylpropyl)-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-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
The canonical SMILES for 8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine is CC(C)Cc1nc2n[nH]c(N)c2c2c1CCC2.
What is the InChIKey of 8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
The InChIKey is YBCQZRZPQCTREM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4/c1-7(2)6-10-8-4-3-5-9(8)11-12(14)16-17-13(11)15-10/h7H,3-6H2,1-2H3,(H3,14,15,16,17).
What are the key properties of 8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine?
8-(2-methylpropyl)-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 2.23, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methylpropyl)-4,5,7-triazatricyclo[7.3.0.02,6]dodeca-1(9),2,5,7-tetraen-3-amine is sourced from PubChem (CID 661709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).