2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol

C8H13NO2 — CID 89221837

IUPAC2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol
SMILESC=C/C=C(\C=C/N)OCCO
InChIInChI=1S/C8H13NO2/c1-2-3-8(4-5-9)11-7-6-10/h2-5,10H,1,6-7,9H2/b5-4-,8-3+
InChIKeyZESMPHODHAFRQY-UEQFWHKLSA-N
MW155.20 g/mol
LogP0.54
Rot. Bonds5

About 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol

2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol (PubChem CID 89221837) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol.

Molecular Properties

Compound Name2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol
PubChem CID89221837
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol
SMILESC=C/C=C(\C=C/N)OCCO
InChIInChI=1S/C8H13NO2/c1-2-3-8(4-5-9)11-7-6-10/h2-5,10H,1,6-7,9H2/b5-4-,8-3+
InChIKeyZESMPHODHAFRQY-UEQFWHKLSA-N
XLogP0.54
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 50.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol?
The IUPAC name of 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol (CID 89221837) is 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol.
What is the SMILES notation for 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol?
The canonical SMILES for 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol is C=C/C=C(\C=C/N)OCCO.
What is the InChIKey of 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol?
The InChIKey is ZESMPHODHAFRQY-UEQFWHKLSA-N. The full InChI is InChI=1S/C8H13NO2/c1-2-3-8(4-5-9)11-7-6-10/h2-5,10H,1,6-7,9H2/b5-4-,8-3+.
What are the key properties of 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol?
2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol has a molecular weight of 155.20 g/mol, XLogP of 0.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1Z,3E)-1-aminohexa-1,3,5-trien-3-yl]oxyethanol is sourced from PubChem (CID 89221837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).