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

C9H17NO3 — CID 116986818

IUPACN-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCNCCCC12OCC(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-10-4-2-3-9-11-5-8(6-12-9)7-13-9/h8,10H,2-7H2,1H3
InChIKeyIKPBIGIBUCSDNL-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.33
Rot. Bonds4

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

N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (PubChem CID 116986818) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
PubChem CID116986818
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC NameN-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
SMILESCNCCCC12OCC(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-10-4-2-3-9-11-5-8(6-12-9)7-13-9/h8,10H,2-7H2,1H3
InChIKeyIKPBIGIBUCSDNL-UHFFFAOYSA-N
XLogP0.33
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.24
LogP ≤ 50.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(9-ethyl-2,4,8,10-tetraoxaspiro[5.5]undecan-3-yl)-N-methylpropan-1-amine
CID 58708761
N-methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986812
3-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986817
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-Methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986822
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
N,3-dimethyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986928
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-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The IUPAC name of N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine (CID 116986818) is N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine.
What is the SMILES notation for N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The canonical SMILES for N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is CNCCCC12OCC(CO1)CO2.
What is the InChIKey of N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
The InChIKey is IKPBIGIBUCSDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-10-4-2-3-9-11-5-8(6-12-9)7-13-9/h8,10H,2-7H2,1H3.
What are the key properties of N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine?
N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine has a molecular weight of 187.24 g/mol, XLogP of 0.33, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine is sourced from PubChem (CID 116986818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).