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

C9H17NO3 — CID 116986925

IUPAC2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCCC(CN)C12OCC(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-2-8(3-10)9-11-4-7(5-12-9)6-13-9/h7-8H,2-6,10H2,1H3
InChIKeyWFZYSMRNYCDKDL-UHFFFAOYSA-N
MW187.24 g/mol
LogP0.32
Rot. Bonds3

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

2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (PubChem CID 116986925) has the molecular formula C9H17NO3 and a molecular weight of 187.24 g/mol. Its IUPAC name is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.

Molecular Properties

Compound Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
PubChem CID116986925
Molecular FormulaC9H17NO3
Molecular Weight187.24 g/mol
Exact Mass187.12
IUPAC Name2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
SMILESCCC(CN)C12OCC(CO1)CO2
InChIInChI=1S/C9H17NO3/c1-2-8(3-10)9-11-4-7(5-12-9)6-13-9/h7-8H,2-6,10H2,1H3
InChIKeyWFZYSMRNYCDKDL-UHFFFAOYSA-N
XLogP0.32
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 ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,2-Dimethyl-1,3-dioxan-5-yl)ethan-1-amine
CID 84048078
3-Methyl-4-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine
CID 69551497
2-[3-(1-Aminobutan-2-yl)-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]butan-1-amine
CID 70006438
2-(2-Methyl-1,3-dioxan-2-yl)propan-1-amine
CID 175471009
(1S)-2-methyl-1-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 25191157
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)ethanamine
CID 116986811
2-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986813
1-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
CID 116986814
2-Methyl-2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986815
2-Methyl-1-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-2-amine
CID 116986816
3-(2,6,7-Trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986817
N-methyl-3-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)propan-1-amine
CID 116986818

Frequently Asked Questions

What is the IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The IUPAC name of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine (CID 116986925) is 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine.
What is the SMILES notation for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The canonical SMILES for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is CCC(CN)C12OCC(CO1)CO2.
What is the InChIKey of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
The InChIKey is WFZYSMRNYCDKDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO3/c1-2-8(3-10)9-11-4-7(5-12-9)6-13-9/h7-8H,2-6,10H2,1H3.
What are the key properties of 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine?
2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine has a molecular weight of 187.24 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6,7-trioxabicyclo[2.2.2]octan-1-yl)butan-1-amine is sourced from PubChem (CID 116986925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).