1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine

C9H18N2O — CID 146336569

IUPAC1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine
SMILESC=C(/C=C(\CC)OC)NC(C)N
InChIInChI=1S/C9H18N2O/c1-5-9(12-4)6-7(2)11-8(3)10/h6,8,11H,2,5,10H2,1,3-4H3/b9-6+
InChIKeyRXKAJZMKCYRMSX-RMKNXTFCSA-N
MW170.26 g/mol
LogP1.33
Rot. Bonds5

About 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine

1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine (PubChem CID 146336569) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine.

Molecular Properties

Compound Name1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine
PubChem CID146336569
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine
SMILESC=C(/C=C(\CC)OC)NC(C)N
InChIInChI=1S/C9H18N2O/c1-5-9(12-4)6-7(2)11-8(3)10/h6,8,11H,2,5,10H2,1,3-4H3/b9-6+
InChIKeyRXKAJZMKCYRMSX-RMKNXTFCSA-N
XLogP1.33
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-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 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine?
The IUPAC name of 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine (CID 146336569) is 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine.
What is the SMILES notation for 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine?
The canonical SMILES for 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine is C=C(/C=C(\CC)OC)NC(C)N.
What is the InChIKey of 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine?
The InChIKey is RXKAJZMKCYRMSX-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H18N2O/c1-5-9(12-4)6-7(2)11-8(3)10/h6,8,11H,2,5,10H2,1,3-4H3/b9-6+.
What are the key properties of 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine?
1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine has a molecular weight of 170.26 g/mol, XLogP of 1.33, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[(3E)-4-methoxyhexa-1,3-dien-2-yl]ethane-1,1-diamine is sourced from PubChem (CID 146336569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).