N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine

C11H19NO3 — CID 116987042

IUPACN-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine
SMILESCNCC1(C23OCC(C)(CO2)CO3)CC1
InChIInChI=1S/C11H19NO3/c1-9-6-13-11(14-7-9,15-8-9)10(3-4-10)5-12-2/h12H,3-8H2,1-2H3
InChIKeyNJZZWZYBLOQBCG-UHFFFAOYSA-N
MW213.28 g/mol
LogP0.72
Rot. Bonds3

About N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine

N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine (PubChem CID 116987042) has the molecular formula C11H19NO3 and a molecular weight of 213.28 g/mol. Its IUPAC name is N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine.

Molecular Properties

Compound NameN-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine
PubChem CID116987042
Molecular FormulaC11H19NO3
Molecular Weight213.28 g/mol
Exact Mass213.14
IUPAC NameN-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine
SMILESCNCC1(C23OCC(C)(CO2)CO3)CC1
InChIInChI=1S/C11H19NO3/c1-9-6-13-11(14-7-9,15-8-9)10(3-4-10)5-12-2/h12H,3-8H2,1-2H3
InChIKeyNJZZWZYBLOQBCG-UHFFFAOYSA-N
XLogP0.72
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine?
The IUPAC name of N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine (CID 116987042) is N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine.
What is the SMILES notation for N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine?
The canonical SMILES for N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine is CNCC1(C23OCC(C)(CO2)CO3)CC1.
What is the InChIKey of N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine?
The InChIKey is NJZZWZYBLOQBCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO3/c1-9-6-13-11(14-7-9,15-8-9)10(3-4-10)5-12-2/h12H,3-8H2,1-2H3.
What are the key properties of N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine?
N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine has a molecular weight of 213.28 g/mol, XLogP of 0.72, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-[1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)cyclopropyl]methanamine is sourced from PubChem (CID 116987042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).