(1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine

C8H14N4 — CID 142514424

IUPAC(1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine
SMILES[H]/N=C/C(=C/N)/C(=C\N)NC1CC1
InChIInChI=1S/C8H14N4/c9-3-6(4-10)8(5-11)12-7-1-2-7/h3-5,7,9,12H,1-2,10-11H2/b6-4-,8-5+,9-3+
InChIKeyIMSYXDCWGNGQDE-XRVPIJFVSA-N
MW166.23 g/mol
LogP0.03
Rot. Bonds4

About (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine

(1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine (PubChem CID 142514424) has the molecular formula C8H14N4 and a molecular weight of 166.23 g/mol. Its IUPAC name is (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine.

Molecular Properties

Compound Name(1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine
PubChem CID142514424
Molecular FormulaC8H14N4
Molecular Weight166.23 g/mol
Exact Mass166.12
IUPAC Name(1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine
SMILES[H]/N=C/C(=C/N)/C(=C\N)NC1CC1
InChIInChI=1S/C8H14N4/c9-3-6(4-10)8(5-11)12-7-1-2-7/h3-5,7,9,12H,1-2,10-11H2/b6-4-,8-5+,9-3+
InChIKeyIMSYXDCWGNGQDE-XRVPIJFVSA-N
XLogP0.03
TPSA87.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.23
LogP ≤ 50.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine?
The IUPAC name of (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine (CID 142514424) is (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine.
What is the SMILES notation for (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine?
The canonical SMILES for (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine is [H]/N=C/C(=C/N)/C(=C\N)NC1CC1.
What is the InChIKey of (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine?
The InChIKey is IMSYXDCWGNGQDE-XRVPIJFVSA-N. The full InChI is InChI=1S/C8H14N4/c9-3-6(4-10)8(5-11)12-7-1-2-7/h3-5,7,9,12H,1-2,10-11H2/b6-4-,8-5+,9-3+.
What are the key properties of (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine?
(1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine has a molecular weight of 166.23 g/mol, XLogP of 0.03, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-2-N-cyclopropyl-3-methanimidoylbuta-1,3-diene-1,2,4-triamine is sourced from PubChem (CID 142514424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).