(3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine

C13H23NO3 — CID 89109088

IUPAC(3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine
SMILESC=C/C=C(/OCCOCCOCCC)C(=C)N
InChIInChI=1S/C13H23NO3/c1-4-6-13(12(3)14)17-11-10-16-9-8-15-7-5-2/h4,6H,1,3,5,7-11,14H2,2H3/b13-6+
InChIKeyIWTJHKYCMVAYBE-AWNIVKPZSA-N
MW241.33 g/mol
LogP1.99
Rot. Bonds11

About (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine

(3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine (PubChem CID 89109088) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine
PubChem CID89109088
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Name(3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine
SMILESC=C/C=C(/OCCOCCOCCC)C(=C)N
InChIInChI=1S/C13H23NO3/c1-4-6-13(12(3)14)17-11-10-16-9-8-15-7-5-2/h4,6H,1,3,5,7-11,14H2,2H3/b13-6+
InChIKeyIWTJHKYCMVAYBE-AWNIVKPZSA-N
XLogP1.99
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine (CID 89109088) is (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine is C=C/C=C(/OCCOCCOCCC)C(=C)N.
What is the InChIKey of (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine?
The InChIKey is IWTJHKYCMVAYBE-AWNIVKPZSA-N. The full InChI is InChI=1S/C13H23NO3/c1-4-6-13(12(3)14)17-11-10-16-9-8-15-7-5-2/h4,6H,1,3,5,7-11,14H2,2H3/b13-6+.
What are the key properties of (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine?
(3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine has a molecular weight of 241.33 g/mol, XLogP of 1.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[2-(2-propoxyethoxy)ethoxy]hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 89109088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).