(2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine

C9H15NO2 — CID 138711316

IUPAC(2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(N)=C/COC)OC
InChIInChI=1S/C9H15NO2/c1-8(12-3)4-5-9(10)6-7-11-2/h4-6H,1,7,10H2,2-3H3/b5-4-,9-6+
InChIKeyRDQOVIUXCASJCR-KMOPYBJPSA-N
MW169.22 g/mol
LogP1.19
Rot. Bonds5

About (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine

(2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine (PubChem CID 138711316) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine.

Molecular Properties

Compound Name(2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine
PubChem CID138711316
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name(2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine
SMILESC=C(/C=C\C(N)=C/COC)OC
InChIInChI=1S/C9H15NO2/c1-8(12-3)4-5-9(10)6-7-11-2/h4-6H,1,7,10H2,2-3H3/b5-4-,9-6+
InChIKeyRDQOVIUXCASJCR-KMOPYBJPSA-N
XLogP1.19
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 51.19
H-Bond Donors ≤ 51
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 (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine?
The IUPAC name of (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine (CID 138711316) is (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine.
What is the SMILES notation for (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine?
The canonical SMILES for (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine is C=C(/C=C\C(N)=C/COC)OC.
What is the InChIKey of (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine?
The InChIKey is RDQOVIUXCASJCR-KMOPYBJPSA-N. The full InChI is InChI=1S/C9H15NO2/c1-8(12-3)4-5-9(10)6-7-11-2/h4-6H,1,7,10H2,2-3H3/b5-4-,9-6+.
What are the key properties of (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine?
(2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine has a molecular weight of 169.22 g/mol, XLogP of 1.19, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-1,6-dimethoxyhepta-2,4,6-trien-3-amine is sourced from PubChem (CID 138711316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).