(3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine

C7H12N2O — CID 88888144

IUPAC(3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine
SMILESC=C/C(=C\C=C(N)N)OC
InChIInChI=1S/C7H12N2O/c1-3-6(10-2)4-5-7(8)9/h3-5H,1,8-9H2,2H3/b6-4+
InChIKeyWQVOHQUPVKOKMD-GQCTYLIASA-N
MW140.19 g/mol
LogP0.46
Rot. Bonds3

About (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine

(3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine (PubChem CID 88888144) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine.

Molecular Properties

Compound Name(3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine
PubChem CID88888144
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine
SMILESC=C/C(=C\C=C(N)N)OC
InChIInChI=1S/C7H12N2O/c1-3-6(10-2)4-5-7(8)9/h3-5H,1,8-9H2,2H3/b6-4+
InChIKeyWQVOHQUPVKOKMD-GQCTYLIASA-N
XLogP0.46
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine 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)-4-methoxyhexa-1,3,5-triene-1,1-diamine?
The IUPAC name of (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine (CID 88888144) is (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine.
What is the SMILES notation for (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine?
The canonical SMILES for (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine is C=C/C(=C\C=C(N)N)OC.
What is the InChIKey of (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine?
The InChIKey is WQVOHQUPVKOKMD-GQCTYLIASA-N. The full InChI is InChI=1S/C7H12N2O/c1-3-6(10-2)4-5-7(8)9/h3-5H,1,8-9H2,2H3/b6-4+.
What are the key properties of (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine?
(3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine has a molecular weight of 140.19 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methoxyhexa-1,3,5-triene-1,1-diamine is sourced from PubChem (CID 88888144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).