N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine

C11H21NO3 — CID 116986928

IUPACN,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCNCC(C(C)C)C12OCC(CO1)CO2
InChIInChI=1S/C11H21NO3/c1-8(2)10(4-12-3)11-13-5-9(6-14-11)7-15-11/h8-10,12H,4-7H2,1-3H3
InChIKeyQBUJODHKSNKPOU-UHFFFAOYSA-N
MW215.29 g/mol
LogP0.82
Rot. Bonds4

About N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine

N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (PubChem CID 116986928) has the molecular formula C11H21NO3 and a molecular weight of 215.29 g/mol. Its IUPAC name is N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.

Molecular Properties

Compound NameN,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
PubChem CID116986928
Molecular FormulaC11H21NO3
Molecular Weight215.29 g/mol
Exact Mass215.15
IUPAC NameN,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCNCC(C(C)C)C12OCC(CO1)CO2
InChIInChI=1S/C11H21NO3/c1-8(2)10(4-12-3)11-13-5-9(6-14-11)7-15-11/h8-10,12H,4-7H2,1-3H3
InChIKeyQBUJODHKSNKPOU-UHFFFAOYSA-N
XLogP0.82
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.29
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,3-dimethyl-2-(4-methyl-1,3-dioxan-2-yl)butan-1-amine
CID 68391132
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-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986933
N-methyl-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986952

Frequently Asked Questions

What is the IUPAC name of N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The IUPAC name of N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (CID 116986928) is N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.
What is the SMILES notation for N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The canonical SMILES for N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is CNCC(C(C)C)C12OCC(CO1)CO2.
What is the InChIKey of N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The InChIKey is QBUJODHKSNKPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO3/c1-8(2)10(4-12-3)11-13-5-9(6-14-11)7-15-11/h8-10,12H,4-7H2,1-3H3.
What are the key properties of N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine has a molecular weight of 215.29 g/mol, XLogP of 0.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is sourced from PubChem (CID 116986928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).