2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine

C9H19NO2 — CID 89358094

IUPAC2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine
SMILESC[C@@H]1OCC[C@H](C)[C@H]1OCCN
InChIInChI=1S/C9H19NO2/c1-7-3-5-11-8(2)9(7)12-6-4-10/h7-9H,3-6,10H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyABJTWSUTTZYQHS-XHNCKOQMSA-N
MW173.26 g/mol
LogP0.78
Rot. Bonds3

About 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine

2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine (PubChem CID 89358094) has the molecular formula C9H19NO2 and a molecular weight of 173.26 g/mol. Its IUPAC name is 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine.

Molecular Properties

Compound Name2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine
PubChem CID89358094
Molecular FormulaC9H19NO2
Molecular Weight173.26 g/mol
Exact Mass173.14
IUPAC Name2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine
SMILESC[C@@H]1OCC[C@H](C)[C@H]1OCCN
InChIInChI=1S/C9H19NO2/c1-7-3-5-11-8(2)9(7)12-6-4-10/h7-9H,3-6,10H2,1-2H3/t7-,8-,9+/m0/s1
InChIKeyABJTWSUTTZYQHS-XHNCKOQMSA-N
XLogP0.78
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine?
The IUPAC name of 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine (CID 89358094) is 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine.
What is the SMILES notation for 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine?
The canonical SMILES for 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine is C[C@@H]1OCC[C@H](C)[C@H]1OCCN.
What is the InChIKey of 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine?
The InChIKey is ABJTWSUTTZYQHS-XHNCKOQMSA-N. The full InChI is InChI=1S/C9H19NO2/c1-7-3-5-11-8(2)9(7)12-6-4-10/h7-9H,3-6,10H2,1-2H3/t7-,8-,9+/m0/s1.
What are the key properties of 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine?
2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine has a molecular weight of 173.26 g/mol, XLogP of 0.78, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4S)-2,4-dimethyloxan-3-yl]oxyethanamine is sourced from PubChem (CID 89358094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).