ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine

C12H22N2O2 — CID 143305233

IUPACethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine
SMILESCC.CC#C/C=N/OCCN1CCOCC1
InChIInChI=1S/C10H16N2O2.C2H6/c1-2-3-4-11-14-10-7-12-5-8-13-9-6-12;1-2/h4H,5-10H2,1H3;1-2H3/b11-4+;
InChIKeyCIMPNIZYLIFREC-SODSUQDMSA-N
MW226.32 g/mol
LogP1.37
Rot. Bonds4

About ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine

ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine (PubChem CID 143305233) has the molecular formula C12H22N2O2 and a molecular weight of 226.32 g/mol. Its IUPAC name is ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine.

Molecular Properties

Compound Nameethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine
PubChem CID143305233
Molecular FormulaC12H22N2O2
Molecular Weight226.32 g/mol
Exact Mass226.17
IUPAC Nameethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine
SMILESCC.CC#C/C=N/OCCN1CCOCC1
InChIInChI=1S/C10H16N2O2.C2H6/c1-2-3-4-11-14-10-7-12-5-8-13-9-6-12;1-2/h4H,5-10H2,1H3;1-2H3/b11-4+;
InChIKeyCIMPNIZYLIFREC-SODSUQDMSA-N
XLogP1.37
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine?
The IUPAC name of ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine (CID 143305233) is ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine.
What is the SMILES notation for ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine?
The canonical SMILES for ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine is CC.CC#C/C=N/OCCN1CCOCC1.
What is the InChIKey of ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine?
The InChIKey is CIMPNIZYLIFREC-SODSUQDMSA-N. The full InChI is InChI=1S/C10H16N2O2.C2H6/c1-2-3-4-11-14-10-7-12-5-8-13-9-6-12;1-2/h4H,5-10H2,1H3;1-2H3/b11-4+;.
What are the key properties of ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine?
ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine has a molecular weight of 226.32 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(E)-N-(2-morpholin-4-ylethoxy)but-2-yn-1-imine is sourced from PubChem (CID 143305233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).