(3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine

C13H24N2O — CID 142260517

IUPAC(3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C=C(/C)OCCN(CC)CC
InChIInChI=1S/C13H24N2O/c1-5-13(14)9-8-12(4)16-11-10-15(6-2)7-3/h5,8-9H,1,6-7,10-11,14H2,2-4H3/b12-8+,13-9+
InChIKeyBFVPVBDUVWCNDX-QHKWOANTSA-N
MW224.35 g/mol
LogP2.28
Rot. Bonds8

About (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine

(3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine (PubChem CID 142260517) has the molecular formula C13H24N2O and a molecular weight of 224.35 g/mol. Its IUPAC name is (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine.

Molecular Properties

Compound Name(3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine
PubChem CID142260517
Molecular FormulaC13H24N2O
Molecular Weight224.35 g/mol
Exact Mass224.19
IUPAC Name(3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine
SMILESC=C/C(N)=C\C=C(/C)OCCN(CC)CC
InChIInChI=1S/C13H24N2O/c1-5-13(14)9-8-12(4)16-11-10-15(6-2)7-3/h5,8-9H,1,6-7,10-11,14H2,2-4H3/b12-8+,13-9+
InChIKeyBFVPVBDUVWCNDX-QHKWOANTSA-N
XLogP2.28
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.35
LogP ≤ 52.28
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 (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine?
The IUPAC name of (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine (CID 142260517) is (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine.
What is the SMILES notation for (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine?
The canonical SMILES for (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine is C=C/C(N)=C\C=C(/C)OCCN(CC)CC.
What is the InChIKey of (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine?
The InChIKey is BFVPVBDUVWCNDX-QHKWOANTSA-N. The full InChI is InChI=1S/C13H24N2O/c1-5-13(14)9-8-12(4)16-11-10-15(6-2)7-3/h5,8-9H,1,6-7,10-11,14H2,2-4H3/b12-8+,13-9+.
What are the key properties of (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine?
(3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine has a molecular weight of 224.35 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-6-[2-(diethylamino)ethoxy]hepta-1,3,5-trien-3-amine is sourced from PubChem (CID 142260517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).