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

C9H17NO3 — CID 116986821

IUPAC4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine
SMILESCC(N)CCC12OCC(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-7(10)2-3-9-11-4-8(5-12-9)6-13-9/h7-8H,2-6,10H2,1H3
InChIKeyYUJNYBHJCBHJMK-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.46
Rot. Bonds3

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

4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine (PubChem CID 116986821) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine.

Molecular Properties

Compound Name4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine
PubChem CID116986821
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine
SMILESCC(N)CCC12OCC(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-7(10)2-3-9-11-4-8(5-12-9)6-13-9/h7-8H,2-6,10H2,1H3
InChIKeyYUJNYBHJCBHJMK-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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Related Compounds

3-Methyl-1-(4-methyl-2,6,7-trioxa-bicyclo[2.2.2]oct-1-yl)-butylamine
CID 57446957
3,3-Dimethyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 67391580
3,3-dimethyl-1(S)-(4-methyl-2,6,7-trioxabicyclo[2.2.2]oct-1-yl)butylamine
CID 67391581
(1S,2S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 25193891
1-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
CID 116986814
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
2-Methyl-4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine
CID 116986824
3-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)cyclobutan-1-amine
CID 116986847
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 116986925

Frequently Asked Questions

What is the IUPAC name of 4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine?
The IUPAC name of 4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine (CID 116986821) is 4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine.
What is the SMILES notation for 4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine?
The canonical SMILES for 4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine is CC(N)CCC12OCC(CO1)CO2.
What is the InChIKey of 4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine?
The InChIKey is YUJNYBHJCBHJMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-7(10)2-3-9-11-4-8(5-12-9)6-13-9/h7-8H,2-6,10H2,1H3.
What are the key properties of 4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine?
4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-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 4-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-2-amine is sourced from PubChem (CID 116986821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).