2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine

C9H17NO2 — CID 123367980

IUPAC2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine
SMILESCOC(C)=CC=C(C)OCCN
InChIInChI=1S/C9H17NO2/c1-8(11-3)4-5-9(2)12-7-6-10/h4-5H,6-7,10H2,1-3H3
InChIKeyNKGGIEZUJKBDKK-UHFFFAOYSA-N
MW171.24 g/mol
LogP1.42
Rot. Bonds5

About 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine

2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine (PubChem CID 123367980) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine.

Molecular Properties

Compound Name2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine
PubChem CID123367980
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine
SMILESCOC(C)=CC=C(C)OCCN
InChIInChI=1S/C9H17NO2/c1-8(11-3)4-5-9(2)12-7-6-10/h4-5H,6-7,10H2,1-3H3
InChIKeyNKGGIEZUJKBDKK-UHFFFAOYSA-N
XLogP1.42
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 51.42
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 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine?
The IUPAC name of 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine (CID 123367980) is 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine.
What is the SMILES notation for 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine?
The canonical SMILES for 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine is COC(C)=CC=C(C)OCCN.
What is the InChIKey of 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine?
The InChIKey is NKGGIEZUJKBDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c1-8(11-3)4-5-9(2)12-7-6-10/h4-5H,6-7,10H2,1-3H3.
What are the key properties of 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine?
2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine has a molecular weight of 171.24 g/mol, XLogP of 1.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methoxyhexa-2,4-dien-2-yloxy)ethanamine is sourced from PubChem (CID 123367980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).