6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

C15H22N2 — CID 126752893

IUPAC6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H22N2/c1-12(2)16-10-14-8-15(11-16)17(14)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3
InChIKeyNIYVTVSEMBXLHU-UHFFFAOYSA-N
MW230.36 g/mol
LogP2.35
Rot. Bonds3

About 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane

6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 126752893) has the molecular formula C15H22N2 and a molecular weight of 230.36 g/mol. Its IUPAC name is 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
PubChem CID126752893
Molecular FormulaC15H22N2
Molecular Weight230.36 g/mol
Exact Mass230.18
IUPAC Name6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)N1CC2CC(C1)N2Cc1ccccc1
InChIInChI=1S/C15H22N2/c1-12(2)16-10-14-8-15(11-16)17(14)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3
InChIKeyNIYVTVSEMBXLHU-UHFFFAOYSA-N
XLogP2.35
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.36
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane (CID 126752893) is 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is CC(C)N1CC2CC(C1)N2Cc1ccccc1.
What is the InChIKey of 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is NIYVTVSEMBXLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2/c1-12(2)16-10-14-8-15(11-16)17(14)9-13-6-4-3-5-7-13/h3-7,12,14-15H,8-11H2,1-2H3.
What are the key properties of 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane?
6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 230.36 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-3-propan-2-yl-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 126752893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).