3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine

C9H17NO3 — CID 116986957

IUPAC3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCC12COC(CCCN)(OC1)OC2
InChIInChI=1S/C9H17NO3/c1-8-5-11-9(12-6-8,13-7-8)3-2-4-10/h2-7,10H2,1H3
InChIKeyGCCSJTDKGIPNMC-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.46
Rot. Bonds3

About 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine

3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (PubChem CID 116986957) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.

Molecular Properties

Compound Name3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
PubChem CID116986957
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCC12COC(CCCN)(OC1)OC2
InChIInChI=1S/C9H17NO3/c1-8-5-11-9(12-6-8,13-7-8)3-2-4-10/h2-7,10H2,1H3
InChIKeyGCCSJTDKGIPNMC-UHFFFAOYSA-N
XLogP0.46
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The IUPAC name of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (CID 116986957) is 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.
What is the SMILES notation for 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The canonical SMILES for 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is CC12COC(CCCN)(OC1)OC2.
What is the InChIKey of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The InChIKey is GCCSJTDKGIPNMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-8-5-11-9(12-6-8,13-7-8)3-2-4-10/h2-7,10H2,1H3.
What are the key properties of 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine has a molecular weight of 187.24 g/mol, XLogP of 0.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is sourced from PubChem (CID 116986957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).