2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine

C7H13NO — CID 138730039

IUPAC2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine
SMILESC=C/C(=C\C)OCCN
InChIInChI=1S/C7H13NO/c1-3-7(4-2)9-6-5-8/h3-4H,1,5-6,8H2,2H3/b7-4+
InChIKeyOIMSRNZGHLBACG-QPJJXVBHSA-N
MW127.19 g/mol
LogP1.05
Rot. Bonds4

About 2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine

2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine (PubChem CID 138730039) has the molecular formula C7H13NO and a molecular weight of 127.19 g/mol. Its IUPAC name is 2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine.

Molecular Properties

Compound Name2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine
PubChem CID138730039
Molecular FormulaC7H13NO
Molecular Weight127.19 g/mol
Exact Mass127.10
IUPAC Name2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine
SMILESC=C/C(=C\C)OCCN
InChIInChI=1S/C7H13NO/c1-3-7(4-2)9-6-5-8/h3-4H,1,5-6,8H2,2H3/b7-4+
InChIKeyOIMSRNZGHLBACG-QPJJXVBHSA-N
XLogP1.05
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.19
LogP ≤ 51.05
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-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?
The IUPAC name of 2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine (CID 138730039) is 2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine.
What is the SMILES notation for 2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?
The canonical SMILES for 2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine is C=C/C(=C\C)OCCN.
What is the InChIKey of 2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?
The InChIKey is OIMSRNZGHLBACG-QPJJXVBHSA-N. The full InChI is InChI=1S/C7H13NO/c1-3-7(4-2)9-6-5-8/h3-4H,1,5-6,8H2,2H3/b7-4+.
What are the key properties of 2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine?
2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine has a molecular weight of 127.19 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3E)-penta-1,3-dien-3-yl]oxyethanamine is sourced from PubChem (CID 138730039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).