2-(oxepan-4-ylidene)ethanamine

C8H15NO — CID 77055372

IUPAC2-(oxepan-4-ylidene)ethanamine
SMILESNCC=C1CCCOCC1
InChIInChI=1S/C8H15NO/c9-5-3-8-2-1-6-10-7-4-8/h3H,1-2,4-7,9H2
InChIKeyYWHZINWCFJMYIT-UHFFFAOYSA-N
MW141.21 g/mol
LogP1.07
Rot. Bonds1

About 2-(oxepan-4-ylidene)ethanamine

2-(oxepan-4-ylidene)ethanamine (PubChem CID 77055372) has the molecular formula C8H15NO and a molecular weight of 141.21 g/mol. Its IUPAC name is 2-(oxepan-4-ylidene)ethanamine.

Molecular Properties

Compound Name2-(oxepan-4-ylidene)ethanamine
PubChem CID77055372
Molecular FormulaC8H15NO
Molecular Weight141.21 g/mol
Exact Mass141.12
IUPAC Name2-(oxepan-4-ylidene)ethanamine
SMILESNCC=C1CCCOCC1
InChIInChI=1S/C8H15NO/c9-5-3-8-2-1-6-10-7-4-8/h3H,1-2,4-7,9H2
InChIKeyYWHZINWCFJMYIT-UHFFFAOYSA-N
XLogP1.07
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.21
LogP ≤ 51.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(oxepan-4-ylidene)ethanamine?
The IUPAC name of 2-(oxepan-4-ylidene)ethanamine (CID 77055372) is 2-(oxepan-4-ylidene)ethanamine.
What is the SMILES notation for 2-(oxepan-4-ylidene)ethanamine?
The canonical SMILES for 2-(oxepan-4-ylidene)ethanamine is NCC=C1CCCOCC1.
What is the InChIKey of 2-(oxepan-4-ylidene)ethanamine?
The InChIKey is YWHZINWCFJMYIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO/c9-5-3-8-2-1-6-10-7-4-8/h3H,1-2,4-7,9H2.
What are the key properties of 2-(oxepan-4-ylidene)ethanamine?
2-(oxepan-4-ylidene)ethanamine has a molecular weight of 141.21 g/mol, XLogP of 1.07, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxepan-4-ylidene)ethanamine is sourced from PubChem (CID 77055372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).