2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine

C13H19NO — CID 163753370

IUPAC2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine
SMILESNCCOCC/C=C1\C=CC=CC=CC1
InChIInChI=1S/C13H19NO/c14-10-12-15-11-6-9-13-7-4-2-1-3-5-8-13/h1-5,7,9H,6,8,10-12,14H2/b2-1?,5-3?,7-4?,13-9+
InChIKeyLRYLQADPCHFQOY-RROROJEBSA-N
MW205.30 g/mol
LogP2.35
Rot. Bonds5

About 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine

2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine (PubChem CID 163753370) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine.

Molecular Properties

Compound Name2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine
PubChem CID163753370
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine
SMILESNCCOCC/C=C1\C=CC=CC=CC1
InChIInChI=1S/C13H19NO/c14-10-12-15-11-6-9-13-7-4-2-1-3-5-8-13/h1-5,7,9H,6,8,10-12,14H2/b2-1?,5-3?,7-4?,13-9+
InChIKeyLRYLQADPCHFQOY-RROROJEBSA-N
XLogP2.35
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine?
The IUPAC name of 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine (CID 163753370) is 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine.
What is the SMILES notation for 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine?
The canonical SMILES for 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine is NCCOCC/C=C1\C=CC=CC=CC1.
What is the InChIKey of 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine?
The InChIKey is LRYLQADPCHFQOY-RROROJEBSA-N. The full InChI is InChI=1S/C13H19NO/c14-10-12-15-11-6-9-13-7-4-2-1-3-5-8-13/h1-5,7,9H,6,8,10-12,14H2/b2-1?,5-3?,7-4?,13-9+.
What are the key properties of 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine?
2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine has a molecular weight of 205.30 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z)-3-cycloocta-2,4,6-trien-1-ylidenepropoxy]ethanamine is sourced from PubChem (CID 163753370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).