2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane

C18H36N2O — CID 134335664

IUPAC2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)CCN1CC2CC1CN2CCOCC(C)(C)C
InChIInChI=1S/C18H36N2O/c1-17(2,3)7-8-19-12-16-11-15(19)13-20(16)9-10-21-14-18(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyQZOMXAJJGNGBGY-UHFFFAOYSA-N
MW296.50 g/mol
LogP3.24
Rot. Bonds6

About 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane

2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane (PubChem CID 134335664) has the molecular formula C18H36N2O and a molecular weight of 296.50 g/mol. Its IUPAC name is 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane
PubChem CID134335664
Molecular FormulaC18H36N2O
Molecular Weight296.50 g/mol
Exact Mass296.28
IUPAC Name2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane
SMILESCC(C)(C)CCN1CC2CC1CN2CCOCC(C)(C)C
InChIInChI=1S/C18H36N2O/c1-17(2,3)7-8-19-12-16-11-15(19)13-20(16)9-10-21-14-18(4,5)6/h15-16H,7-14H2,1-6H3
InChIKeyQZOMXAJJGNGBGY-UHFFFAOYSA-N
XLogP3.24
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The IUPAC name of 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane (CID 134335664) is 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane.
What is the SMILES notation for 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The canonical SMILES for 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane is CC(C)(C)CCN1CC2CC1CN2CCOCC(C)(C)C.
What is the InChIKey of 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
The InChIKey is QZOMXAJJGNGBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36N2O/c1-17(2,3)7-8-19-12-16-11-15(19)13-20(16)9-10-21-14-18(4,5)6/h15-16H,7-14H2,1-6H3.
What are the key properties of 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane?
2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane has a molecular weight of 296.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethylbutyl)-5-[2-(2,2-dimethylpropoxy)ethyl]-2,5-diazabicyclo[2.2.1]heptane is sourced from PubChem (CID 134335664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).