2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride

C8H16ClNO — CID 167725173

IUPAC2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride
SMILESCl.NCC[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H15NO.ClH/c9-4-3-6-5-7-1-2-8(6)10-7;/h6-8H,1-5,9H2;1H/t6-,7-,8+;/m1./s1
InChIKeyHZXKEIKKJXELBU-LRACWOHVSA-N
MW177.67 g/mol
LogP1.32
Rot. Bonds2

About 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride

2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride (PubChem CID 167725173) has the molecular formula C8H16ClNO and a molecular weight of 177.67 g/mol. Its IUPAC name is 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride.

Molecular Properties

Compound Name2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride
PubChem CID167725173
Molecular FormulaC8H16ClNO
Molecular Weight177.67 g/mol
Exact Mass177.09
IUPAC Name2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride
SMILESCl.NCC[C@@H]1C[C@H]2CC[C@@H]1O2
InChIInChI=1S/C8H15NO.ClH/c9-4-3-6-5-7-1-2-8(6)10-7;/h6-8H,1-5,9H2;1H/t6-,7-,8+;/m1./s1
InChIKeyHZXKEIKKJXELBU-LRACWOHVSA-N
XLogP1.32
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.67
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride?
The IUPAC name of 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride (CID 167725173) is 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride.
What is the SMILES notation for 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride?
The canonical SMILES for 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride is Cl.NCC[C@@H]1C[C@H]2CC[C@@H]1O2.
What is the InChIKey of 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride?
The InChIKey is HZXKEIKKJXELBU-LRACWOHVSA-N. The full InChI is InChI=1S/C8H15NO.ClH/c9-4-3-6-5-7-1-2-8(6)10-7;/h6-8H,1-5,9H2;1H/t6-,7-,8+;/m1./s1.
What are the key properties of 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride?
2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride has a molecular weight of 177.67 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2R,4R)-7-oxabicyclo[2.2.1]heptan-2-yl]ethanamine;hydrochloride is sourced from PubChem (CID 167725173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).