7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene

C13H18N2 — CID 146594033

IUPAC7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene
SMILESCCCCN1C=NC2=C(C)C=CCC1=C2
InChIInChI=1S/C13H18N2/c1-3-4-8-15-10-14-13-9-12(15)7-5-6-11(13)2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyULBVNHJNJAISPO-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.25
Rot. Bonds3

About 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene

7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene (PubChem CID 146594033) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene.

Molecular Properties

Compound Name7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene
PubChem CID146594033
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene
SMILESCCCCN1C=NC2=C(C)C=CCC1=C2
InChIInChI=1S/C13H18N2/c1-3-4-8-15-10-14-13-9-12(15)7-5-6-11(13)2/h5-6,9-10H,3-4,7-8H2,1-2H3
InChIKeyULBVNHJNJAISPO-UHFFFAOYSA-N
XLogP3.25
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene?
The IUPAC name of 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene (CID 146594033) is 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene.
What is the SMILES notation for 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene?
The canonical SMILES for 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene is CCCCN1C=NC2=C(C)C=CCC1=C2.
What is the InChIKey of 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene?
The InChIKey is ULBVNHJNJAISPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c1-3-4-8-15-10-14-13-9-12(15)7-5-6-11(13)2/h5-6,9-10H,3-4,7-8H2,1-2H3.
What are the key properties of 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene?
7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene has a molecular weight of 202.30 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-2-methyl-7,9-diazabicyclo[4.3.1]deca-1,3,6(10),8-tetraene is sourced from PubChem (CID 146594033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).