ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane

C13H29N — CID 177137532

IUPACethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane
SMILESCC.CC.CN1CC2(C)CC(C)(C1)C2
InChIInChI=1S/C9H17N.2C2H6/c1-8-4-9(2,5-8)7-10(3)6-8;2*1-2/h4-7H2,1-3H3;2*1-2H3
InChIKeyRPROIBXXKVHRPI-UHFFFAOYSA-N
MW199.38 g/mol
LogP3.79
Rot. Bonds

About ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane

ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane (PubChem CID 177137532) has the molecular formula C13H29N and a molecular weight of 199.38 g/mol. Its IUPAC name is ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane.

Molecular Properties

Compound Nameethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane
PubChem CID177137532
Molecular FormulaC13H29N
Molecular Weight199.38 g/mol
Exact Mass199.23
IUPAC Nameethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane
SMILESCC.CC.CN1CC2(C)CC(C)(C1)C2
InChIInChI=1S/C9H17N.2C2H6/c1-8-4-9(2,5-8)7-10(3)6-8;2*1-2/h4-7H2,1-3H3;2*1-2H3
InChIKeyRPROIBXXKVHRPI-UHFFFAOYSA-N
XLogP3.79
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.38
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane?
The IUPAC name of ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane (CID 177137532) is ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane.
What is the SMILES notation for ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane?
The canonical SMILES for ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane is CC.CC.CN1CC2(C)CC(C)(C1)C2.
What is the InChIKey of ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane?
The InChIKey is RPROIBXXKVHRPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N.2C2H6/c1-8-4-9(2,5-8)7-10(3)6-8;2*1-2/h4-7H2,1-3H3;2*1-2H3.
What are the key properties of ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane?
ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane has a molecular weight of 199.38 g/mol, XLogP of 3.79, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1,3,5-trimethyl-3-azabicyclo[3.1.1]heptane is sourced from PubChem (CID 177137532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).