2-buta-1,3-dien-2-yloxyethanamine

C6H11NO — CID 88972337

IUPAC2-buta-1,3-dien-2-yloxyethanamine
SMILESC=CC(=C)OCCN
InChIInChI=1S/C6H11NO/c1-3-6(2)8-5-4-7/h3H,1-2,4-5,7H2
InChIKeyJNGMHRNZECNPEA-UHFFFAOYSA-N
MW113.16 g/mol
LogP0.66
Rot. Bonds4

About 2-buta-1,3-dien-2-yloxyethanamine

2-buta-1,3-dien-2-yloxyethanamine (PubChem CID 88972337) has the molecular formula C6H11NO and a molecular weight of 113.16 g/mol. Its IUPAC name is 2-buta-1,3-dien-2-yloxyethanamine.

Molecular Properties

Compound Name2-buta-1,3-dien-2-yloxyethanamine
PubChem CID88972337
Molecular FormulaC6H11NO
Molecular Weight113.16 g/mol
Exact Mass113.08
IUPAC Name2-buta-1,3-dien-2-yloxyethanamine
SMILESC=CC(=C)OCCN
InChIInChI=1S/C6H11NO/c1-3-6(2)8-5-4-7/h3H,1-2,4-5,7H2
InChIKeyJNGMHRNZECNPEA-UHFFFAOYSA-N
XLogP0.66
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.16
LogP ≤ 50.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-buta-1,3-dien-2-yloxyethanamine?
The IUPAC name of 2-buta-1,3-dien-2-yloxyethanamine (CID 88972337) is 2-buta-1,3-dien-2-yloxyethanamine.
What is the SMILES notation for 2-buta-1,3-dien-2-yloxyethanamine?
The canonical SMILES for 2-buta-1,3-dien-2-yloxyethanamine is C=CC(=C)OCCN.
What is the InChIKey of 2-buta-1,3-dien-2-yloxyethanamine?
The InChIKey is JNGMHRNZECNPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO/c1-3-6(2)8-5-4-7/h3H,1-2,4-5,7H2.
What are the key properties of 2-buta-1,3-dien-2-yloxyethanamine?
2-buta-1,3-dien-2-yloxyethanamine has a molecular weight of 113.16 g/mol, XLogP of 0.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-buta-1,3-dien-2-yloxyethanamine is sourced from PubChem (CID 88972337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).