(3E)-3-ethoxyhexa-1,3,5-trien-2-amine

C8H13NO — CID 143431988

IUPAC(3E)-3-ethoxyhexa-1,3,5-trien-2-amine
SMILESC=C/C=C(/OCC)C(=C)N
InChIInChI=1S/C8H13NO/c1-4-6-8(7(3)9)10-5-2/h4,6H,1,3,5,9H2,2H3/b8-6+
InChIKeyASVYZSBOPNDGGF-SOFGYWHQSA-N
MW139.20 g/mol
LogP1.57
Rot. Bonds4

About (3E)-3-ethoxyhexa-1,3,5-trien-2-amine

(3E)-3-ethoxyhexa-1,3,5-trien-2-amine (PubChem CID 143431988) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3E)-3-ethoxyhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-3-ethoxyhexa-1,3,5-trien-2-amine
PubChem CID143431988
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3E)-3-ethoxyhexa-1,3,5-trien-2-amine
SMILESC=C/C=C(/OCC)C(=C)N
InChIInChI=1S/C8H13NO/c1-4-6-8(7(3)9)10-5-2/h4,6H,1,3,5,9H2,2H3/b8-6+
InChIKeyASVYZSBOPNDGGF-SOFGYWHQSA-N
XLogP1.57
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.57
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'}

Analyze (3E)-3-ethoxyhexa-1,3,5-trien-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3E)-3-ethoxyhexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-3-ethoxyhexa-1,3,5-trien-2-amine (CID 143431988) is (3E)-3-ethoxyhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-3-ethoxyhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-3-ethoxyhexa-1,3,5-trien-2-amine is C=C/C=C(/OCC)C(=C)N.
What is the InChIKey of (3E)-3-ethoxyhexa-1,3,5-trien-2-amine?
The InChIKey is ASVYZSBOPNDGGF-SOFGYWHQSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-6-8(7(3)9)10-5-2/h4,6H,1,3,5,9H2,2H3/b8-6+.
What are the key properties of (3E)-3-ethoxyhexa-1,3,5-trien-2-amine?
(3E)-3-ethoxyhexa-1,3,5-trien-2-amine has a molecular weight of 139.20 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-ethoxyhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 143431988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).