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

C10H19NO3 — CID 116987058

IUPAC2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCCC(CN)C12OCC(C)(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-3-8(4-11)10-12-5-9(2,6-13-10)7-14-10/h8H,3-7,11H2,1-2H3
InChIKeyKMVMETRYEPBWJB-UHFFFAOYSA-N
MW201.27 g/mol
LogP0.71
Rot. Bonds3

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

2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (PubChem CID 116987058) has the molecular formula C10H19NO3 and a molecular weight of 201.27 g/mol. Its IUPAC name is 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.

Molecular Properties

Compound Name2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
PubChem CID116987058
Molecular FormulaC10H19NO3
Molecular Weight201.27 g/mol
Exact Mass201.14
IUPAC Name2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCCC(CN)C12OCC(C)(CO1)CO2
InChIInChI=1S/C10H19NO3/c1-3-8(4-11)10-12-5-9(2,6-13-10)7-14-10/h8H,3-7,11H2,1-2H3
InChIKeyKMVMETRYEPBWJB-UHFFFAOYSA-N
XLogP0.71
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butanoic acid
CID 116987055
2-methyl-3-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986960
(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hydrazine
CID 116987076
6-(1-aminobutan-2-yl)-1,4-dioxepan-6-ol
CID 130559898
(1R)-1-amino-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-ol
CID 130731468
(2S)-2-(methylamino)-2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)ethanol
CID 59103851
1-[(1S)-1-isocyanatoethyl]-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 102038981
1-(bromomethyl)-4-methyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 91623749
3-methoxypropyl N-(3-methoxypropoxycarbonyl)-N-[2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propyl]carbamate
CID 158119709
4-methyl-1-pentyl-2,6,7-trioxabicyclo[2.2.2]octane
CID 13123202
5-methyl-1-propan-2-yl-2,7,8-trioxabicyclo[3.2.2]nonane
CID 143369180
2-(2-methyl-1,3-dioxolan-2-yl)butan-1-ol
CID 59735081

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The IUPAC name of 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (CID 116987058) is 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.
What is the SMILES notation for 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The canonical SMILES for 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is CCC(CN)C12OCC(C)(CO1)CO2.
What is the InChIKey of 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The InChIKey is KMVMETRYEPBWJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3/c1-3-8(4-11)10-12-5-9(2,6-13-10)7-14-10/h8H,3-7,11H2,1-2H3.
What are the key properties of 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine has a molecular weight of 201.27 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is sourced from PubChem (CID 116987058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).