[[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol

C13H26N2O2 — CID 145166628

IUPAC[[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol
SMILESC=C(/C=C(\CC)NCO)OCCN(CC)CC
InChIInChI=1S/C13H26N2O2/c1-5-13(14-11-16)10-12(4)17-9-8-15(6-2)7-3/h10,14,16H,4-9,11H2,1-3H3/b13-10+
InChIKeyFTVKZQDCRJLSLY-JLHYYAGUSA-N
MW242.36 g/mol
LogP1.69
Rot. Bonds10

About [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol

[[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol (PubChem CID 145166628) has the molecular formula C13H26N2O2 and a molecular weight of 242.36 g/mol. Its IUPAC name is [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol.

Molecular Properties

Compound Name[[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol
PubChem CID145166628
Molecular FormulaC13H26N2O2
Molecular Weight242.36 g/mol
Exact Mass242.20
IUPAC Name[[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol
SMILESC=C(/C=C(\CC)NCO)OCCN(CC)CC
InChIInChI=1S/C13H26N2O2/c1-5-13(14-11-16)10-12(4)17-9-8-15(6-2)7-3/h10,14,16H,4-9,11H2,1-3H3/b13-10+
InChIKeyFTVKZQDCRJLSLY-JLHYYAGUSA-N
XLogP1.69
TPSA44.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.36
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol?
The IUPAC name of [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol (CID 145166628) is [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol.
What is the SMILES notation for [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol?
The canonical SMILES for [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol is C=C(/C=C(\CC)NCO)OCCN(CC)CC.
What is the InChIKey of [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol?
The InChIKey is FTVKZQDCRJLSLY-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H26N2O2/c1-5-13(14-11-16)10-12(4)17-9-8-15(6-2)7-3/h10,14,16H,4-9,11H2,1-3H3/b13-10+.
What are the key properties of [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol?
[[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol has a molecular weight of 242.36 g/mol, XLogP of 1.69, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(3E)-5-[2-(diethylamino)ethoxy]hexa-3,5-dien-3-yl]amino]methanol is sourced from PubChem (CID 145166628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).