(E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine

C12H23N3 — CID 126611325

IUPAC(E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine
SMILESC=CN/C=C(N)\C=N\C(CC)CCCC
InChIInChI=1S/C12H23N3/c1-4-7-8-12(5-2)15-10-11(13)9-14-6-3/h6,9-10,12,14H,3-5,7-8,13H2,1-2H3/b11-9+,15-10+
InChIKeyOSXWCNQYXYPSOI-VMPIADEKSA-N
MW209.34 g/mol
LogP2.56
Rot. Bonds8

About (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine

(E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine (PubChem CID 126611325) has the molecular formula C12H23N3 and a molecular weight of 209.34 g/mol. Its IUPAC name is (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine.

Molecular Properties

Compound Name(E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine
PubChem CID126611325
Molecular FormulaC12H23N3
Molecular Weight209.34 g/mol
Exact Mass209.19
IUPAC Name(E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine
SMILESC=CN/C=C(N)\C=N\C(CC)CCCC
InChIInChI=1S/C12H23N3/c1-4-7-8-12(5-2)15-10-11(13)9-14-6-3/h6,9-10,12,14H,3-5,7-8,13H2,1-2H3/b11-9+,15-10+
InChIKeyOSXWCNQYXYPSOI-VMPIADEKSA-N
XLogP2.56
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.34
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine?
The IUPAC name of (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine (CID 126611325) is (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine.
What is the SMILES notation for (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine?
The canonical SMILES for (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine is C=CN/C=C(N)\C=N\C(CC)CCCC.
What is the InChIKey of (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine?
The InChIKey is OSXWCNQYXYPSOI-VMPIADEKSA-N. The full InChI is InChI=1S/C12H23N3/c1-4-7-8-12(5-2)15-10-11(13)9-14-6-3/h6,9-10,12,14H,3-5,7-8,13H2,1-2H3/b11-9+,15-10+.
What are the key properties of (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine?
(E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine has a molecular weight of 209.34 g/mol, XLogP of 2.56, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-N-ethenyl-3-heptan-3-yliminoprop-1-ene-1,2-diamine is sourced from PubChem (CID 126611325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).