4-ethoxybut-2-en-1-amine

C6H13NO — CID 54355869

IUPAC4-ethoxybut-2-en-1-amine
SMILESCCOCC=CCN
InChIInChI=1S/C6H13NO/c1-2-8-6-4-3-5-7/h3-4H,2,5-7H2,1H3
InChIKeyNYZOXUJEPPHMNZ-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.54
Rot. Bonds4

About 4-ethoxybut-2-en-1-amine

4-ethoxybut-2-en-1-amine (PubChem CID 54355869) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 4-ethoxybut-2-en-1-amine.

Molecular Properties

Compound Name4-ethoxybut-2-en-1-amine
PubChem CID54355869
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name4-ethoxybut-2-en-1-amine
SMILESCCOCC=CCN
InChIInChI=1S/C6H13NO/c1-2-8-6-4-3-5-7/h3-4H,2,5-7H2,1H3
InChIKeyNYZOXUJEPPHMNZ-UHFFFAOYSA-N
XLogP0.54
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-ethoxybut-2-en-1-amine?
The IUPAC name of 4-ethoxybut-2-en-1-amine (CID 54355869) is 4-ethoxybut-2-en-1-amine.
What is the SMILES notation for 4-ethoxybut-2-en-1-amine?
The canonical SMILES for 4-ethoxybut-2-en-1-amine is CCOCC=CCN.
What is the InChIKey of 4-ethoxybut-2-en-1-amine?
The InChIKey is NYZOXUJEPPHMNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-2-8-6-4-3-5-7/h3-4H,2,5-7H2,1H3.
What are the key properties of 4-ethoxybut-2-en-1-amine?
4-ethoxybut-2-en-1-amine has a molecular weight of 115.18 g/mol, XLogP of 0.54, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxybut-2-en-1-amine is sourced from PubChem (CID 54355869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).