3-azabicyclo[3.1.1]heptane;ethane

C8H17N — CID 144510440

IUPAC3-azabicyclo[3.1.1]heptane;ethane
SMILESC1NCC2CC1C2.CC
InChIInChI=1S/C6H11N.C2H6/c1-5-2-6(1)4-7-3-5;1-2/h5-7H,1-4H2;1-2H3
InChIKeyVHYFLWVGWXAGHP-UHFFFAOYSA-N
MW127.23 g/mol
LogP1.64
Rot. Bonds

About 3-azabicyclo[3.1.1]heptane;ethane

3-azabicyclo[3.1.1]heptane;ethane (PubChem CID 144510440) has the molecular formula C8H17N and a molecular weight of 127.23 g/mol. Its IUPAC name is 3-azabicyclo[3.1.1]heptane;ethane.

Molecular Properties

Compound Name3-azabicyclo[3.1.1]heptane;ethane
PubChem CID144510440
Molecular FormulaC8H17N
Molecular Weight127.23 g/mol
Exact Mass127.14
IUPAC Name3-azabicyclo[3.1.1]heptane;ethane
SMILESC1NCC2CC1C2.CC
InChIInChI=1S/C6H11N.C2H6/c1-5-2-6(1)4-7-3-5;1-2/h5-7H,1-4H2;1-2H3
InChIKeyVHYFLWVGWXAGHP-UHFFFAOYSA-N
XLogP1.64
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.23
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

adamantane;ethane
CID 90892828
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CID 71682974
1-(3-azabicyclo[3.3.1]nonan-7-yl)propan-1-one
CID 25098131
1-(3-azabicyclo[3.3.1]nonan-7-yl)-2-methylpropan-1-one
CID 25098133
ethane;3-methylazetidine
CID 90730870
3-azabicyclo[3.2.2]nonane
CID 9240
methyl (1S,5R)-3-azabicyclo[3.3.1]nonane-7-carboxylate;hydrochloride
CID 154814550
adamantane;ethane;methane
CID 157076952
1-(3,7-diazabicyclo[3.3.1]nonan-3-yl)ethanol
CID 141032628
7-methyl-3-azabicyclo[3.3.1]nonan-6-one
CID 143710986
3-(1-methylazetidin-3-yl)-3,7-diazabicyclo[3.3.1]nonane
CID 170375113

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.1]heptane;ethane?
The IUPAC name of 3-azabicyclo[3.1.1]heptane;ethane (CID 144510440) is 3-azabicyclo[3.1.1]heptane;ethane.
What is the SMILES notation for 3-azabicyclo[3.1.1]heptane;ethane?
The canonical SMILES for 3-azabicyclo[3.1.1]heptane;ethane is C1NCC2CC1C2.CC.
What is the InChIKey of 3-azabicyclo[3.1.1]heptane;ethane?
The InChIKey is VHYFLWVGWXAGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C2H6/c1-5-2-6(1)4-7-3-5;1-2/h5-7H,1-4H2;1-2H3.
What are the key properties of 3-azabicyclo[3.1.1]heptane;ethane?
3-azabicyclo[3.1.1]heptane;ethane has a molecular weight of 127.23 g/mol, XLogP of 1.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.1]heptane;ethane is sourced from PubChem (CID 144510440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).