[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine

C11H21N3 — CID 118719543

IUPAC[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine
SMILESCC(C)=CCC/C(C)=C/C=N/C(N)N
InChIInChI=1S/C11H21N3/c1-9(2)5-4-6-10(3)7-8-14-11(12)13/h5,7-8,11H,4,6,12-13H2,1-3H3/b10-7+,14-8+
InChIKeyWAVHCFLKKMIHPX-XFUBVATKSA-N
MW195.31 g/mol
LogP1.95
Rot. Bonds5

About [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine

[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine (PubChem CID 118719543) has the molecular formula C11H21N3 and a molecular weight of 195.31 g/mol. Its IUPAC name is [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine.

Molecular Properties

Compound Name[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine
PubChem CID118719543
Molecular FormulaC11H21N3
Molecular Weight195.31 g/mol
Exact Mass195.17
IUPAC Name[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine
SMILESCC(C)=CCC/C(C)=C/C=N/C(N)N
InChIInChI=1S/C11H21N3/c1-9(2)5-4-6-10(3)7-8-14-11(12)13/h5,7-8,11H,4,6,12-13H2,1-3H3/b10-7+,14-8+
InChIKeyWAVHCFLKKMIHPX-XFUBVATKSA-N
XLogP1.95
TPSA64.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine?
The IUPAC name of [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine (CID 118719543) is [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine.
What is the SMILES notation for [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine?
The canonical SMILES for [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine is CC(C)=CCC/C(C)=C/C=N/C(N)N.
What is the InChIKey of [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine?
The InChIKey is WAVHCFLKKMIHPX-XFUBVATKSA-N. The full InChI is InChI=1S/C11H21N3/c1-9(2)5-4-6-10(3)7-8-14-11(12)13/h5,7-8,11H,4,6,12-13H2,1-3H3/b10-7+,14-8+.
What are the key properties of [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine?
[(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine has a molecular weight of 195.31 g/mol, XLogP of 1.95, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-[(2E)-3,7-dimethylocta-2,6-dienylidene]amino]methanediamine is sourced from PubChem (CID 118719543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).