ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one

C14H28N2O — CID 156886127

IUPACethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one
SMILESCC.CCN1CC2CCC(C1)N2CCC(C)=O
InChIInChI=1S/C12H22N2O.C2H6/c1-3-13-8-11-4-5-12(9-13)14(11)7-6-10(2)15;1-2/h11-12H,3-9H2,1-2H3;1-2H3
InChIKeyDCMVHRSBYHEIBJ-UHFFFAOYSA-N
MW240.39 g/mol
LogP2.16
Rot. Bonds4

About ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one

ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one (PubChem CID 156886127) has the molecular formula C14H28N2O and a molecular weight of 240.39 g/mol. Its IUPAC name is ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one.

Molecular Properties

Compound Nameethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one
PubChem CID156886127
Molecular FormulaC14H28N2O
Molecular Weight240.39 g/mol
Exact Mass240.22
IUPAC Nameethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one
SMILESCC.CCN1CC2CCC(C1)N2CCC(C)=O
InChIInChI=1S/C12H22N2O.C2H6/c1-3-13-8-11-4-5-12(9-13)14(11)7-6-10(2)15;1-2/h11-12H,3-9H2,1-2H3;1-2H3
InChIKeyDCMVHRSBYHEIBJ-UHFFFAOYSA-N
XLogP2.16
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.39
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one?
The IUPAC name of ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one (CID 156886127) is ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one.
What is the SMILES notation for ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one?
The canonical SMILES for ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one is CC.CCN1CC2CCC(C1)N2CCC(C)=O.
What is the InChIKey of ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one?
The InChIKey is DCMVHRSBYHEIBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N2O.C2H6/c1-3-13-8-11-4-5-12(9-13)14(11)7-6-10(2)15;1-2/h11-12H,3-9H2,1-2H3;1-2H3.
What are the key properties of ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one?
ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one has a molecular weight of 240.39 g/mol, XLogP of 2.16, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-(3-ethyl-3,8-diazabicyclo[3.2.1]octan-8-yl)butan-2-one is sourced from PubChem (CID 156886127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).