N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine

C10H19NO3 — CID 116986933

IUPACN-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCCC(CNC)C12OCC(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-3-9(4-11-2)10-12-5-8(6-13-10)7-14-10/h8-9,11H,3-7H2,1-2H3
InChIKeyWQSURXFQHHDTQD-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.58
Rot. Bonds4

About N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine

N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (PubChem CID 116986933) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.

Molecular Properties

Compound NameN-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
PubChem CID116986933
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC NameN-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCCC(CNC)C12OCC(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-3-9(4-11-2)10-12-5-8(6-13-10)7-14-10/h8-9,11H,3-7H2,1-2H3
InChIKeyWQSURXFQHHDTQD-UHFFFAOYSA-N
XLogP0.58
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-Propan-2-yl-1,5-dioxa-9-azaspiro[5.5]undecane
CID 124028481
N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986812
N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986818
3-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986819
2-Methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986820
3-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)pyrrolidine
CID 116986830
N-methyl-1-[1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine
CID 116986909
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986925
3-Methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986927
N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986928
N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986952
N-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986958

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The IUPAC name of N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (CID 116986933) is N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.
What is the SMILES notation for N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The canonical SMILES for N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is CCC(CNC)C12OCC(CO1)CO2.
What is the InChIKey of N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The InChIKey is WQSURXFQHHDTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-9(4-11-2)10-12-5-8(6-13-10)7-14-10/h8-9,11H,3-7H2,1-2H3.
What are the key properties of N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine has a molecular weight of 201.27 g/mol, XLogP of 0.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is sourced from PubChem (CID 116986933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).