2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine

C14H25NO3 — CID 118226303

IUPAC2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOC[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H25NO3/c15-3-4-16-5-6-17-7-8-18-11-14-10-12-1-2-13(14)9-12/h1-2,12-14H,3-11,15H2/t12-,13+,14+/m0/s1
InChIKeyXTQLVYADYNFBDT-BFHYXJOUSA-N
MW255.36 g/mol
LogP1.21
Rot. Bonds10

About 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine

2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine (PubChem CID 118226303) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine.

Molecular Properties

Compound Name2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine
PubChem CID118226303
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine
SMILESNCCOCCOCCOC[C@H]1C[C@H]2C=C[C@@H]1C2
InChIInChI=1S/C14H25NO3/c15-3-4-16-5-6-17-7-8-18-11-14-10-12-1-2-13(14)9-12/h1-2,12-14H,3-11,15H2/t12-,13+,14+/m0/s1
InChIKeyXTQLVYADYNFBDT-BFHYXJOUSA-N
XLogP1.21
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine?
The IUPAC name of 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine (CID 118226303) is 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine.
What is the SMILES notation for 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine?
The canonical SMILES for 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine is NCCOCCOCCOC[C@H]1C[C@H]2C=C[C@@H]1C2.
What is the InChIKey of 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine?
The InChIKey is XTQLVYADYNFBDT-BFHYXJOUSA-N. The full InChI is InChI=1S/C14H25NO3/c15-3-4-16-5-6-17-7-8-18-11-14-10-12-1-2-13(14)9-12/h1-2,12-14H,3-11,15H2/t12-,13+,14+/m0/s1.
What are the key properties of 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine?
2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine has a molecular weight of 255.36 g/mol, XLogP of 1.21, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]methoxy]ethoxy]ethoxy]ethanamine is sourced from PubChem (CID 118226303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).