3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane

C17H34N2O — CID 139545749

IUPAC3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)CCN1CC2CC(C1)N2CCOC(C)(C)C
InChIInChI=1S/C17H34N2O/c1-16(2,3)7-8-18-12-14-11-15(13-18)19(14)9-10-20-17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyDSUHORQOJVOXQJ-UHFFFAOYSA-N
MW282.47 g/mol
LogP3.00
Rot. Bonds5

About 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane

3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane (PubChem CID 139545749) has the molecular formula C17H34N2O and a molecular weight of 282.47 g/mol. Its IUPAC name is 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane.

Molecular Properties

Compound Name3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane
PubChem CID139545749
Molecular FormulaC17H34N2O
Molecular Weight282.47 g/mol
Exact Mass282.27
IUPAC Name3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane
SMILESCC(C)(C)CCN1CC2CC(C1)N2CCOC(C)(C)C
InChIInChI=1S/C17H34N2O/c1-16(2,3)7-8-18-12-14-11-15(13-18)19(14)9-10-20-17(4,5)6/h14-15H,7-13H2,1-6H3
InChIKeyDSUHORQOJVOXQJ-UHFFFAOYSA-N
XLogP3.00
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.47
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane?
The IUPAC name of 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane (CID 139545749) is 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane.
What is the SMILES notation for 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane?
The canonical SMILES for 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane is CC(C)(C)CCN1CC2CC(C1)N2CCOC(C)(C)C.
What is the InChIKey of 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane?
The InChIKey is DSUHORQOJVOXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N2O/c1-16(2,3)7-8-18-12-14-11-15(13-18)19(14)9-10-20-17(4,5)6/h14-15H,7-13H2,1-6H3.
What are the key properties of 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane?
3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane has a molecular weight of 282.47 g/mol, XLogP of 3.00, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,3-dimethylbutyl)-6-[2-[(2-methylpropan-2-yl)oxy]ethyl]-3,6-diazabicyclo[3.1.1]heptane is sourced from PubChem (CID 139545749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).