2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine

C9H18N2O2 — CID 139310927

IUPAC2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine
SMILESC=C(OCCN)/C(=C\C)OCCN
InChIInChI=1S/C9H18N2O2/c1-3-9(13-7-5-11)8(2)12-6-4-10/h3H,2,4-7,10-11H2,1H3/b9-3+
InChIKeyCDEMUSQAXZPJCB-YCRREMRBSA-N
MW186.25 g/mol
LogP0.35
Rot. Bonds7

About 2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine

2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine (PubChem CID 139310927) has the molecular formula C9H18N2O2 and a molecular weight of 186.25 g/mol. Its IUPAC name is 2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine.

Molecular Properties

Compound Name2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine
PubChem CID139310927
Molecular FormulaC9H18N2O2
Molecular Weight186.25 g/mol
Exact Mass186.14
IUPAC Name2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine
SMILESC=C(OCCN)/C(=C\C)OCCN
InChIInChI=1S/C9H18N2O2/c1-3-9(13-7-5-11)8(2)12-6-4-10/h3H,2,4-7,10-11H2,1H3/b9-3+
InChIKeyCDEMUSQAXZPJCB-YCRREMRBSA-N
XLogP0.35
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.25
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine?
The IUPAC name of 2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine (CID 139310927) is 2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine.
What is the SMILES notation for 2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine?
The canonical SMILES for 2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine is C=C(OCCN)/C(=C\C)OCCN.
What is the InChIKey of 2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine?
The InChIKey is CDEMUSQAXZPJCB-YCRREMRBSA-N. The full InChI is InChI=1S/C9H18N2O2/c1-3-9(13-7-5-11)8(2)12-6-4-10/h3H,2,4-7,10-11H2,1H3/b9-3+.
What are the key properties of 2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine?
2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine has a molecular weight of 186.25 g/mol, XLogP of 0.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-3-(2-aminoethoxy)penta-1,3-dien-2-yl]oxyethanamine is sourced from PubChem (CID 139310927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).