(1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine

C12H18N2O — CID 145013912

IUPAC(1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine
SMILESC=CCC(N)/C=C/O/C=C/C=C(/N)C=C
InChIInChI=1S/C12H18N2O/c1-3-6-12(14)8-10-15-9-5-7-11(13)4-2/h3-5,7-10,12H,1-2,6,13-14H2/b9-5+,10-8+,11-7+
InChIKeyJPPMWDZFBHNUFI-TUVYUIGMSA-N
MW206.29 g/mol
LogP1.96
Rot. Bonds7

About (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine

(1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine (PubChem CID 145013912) has the molecular formula C12H18N2O and a molecular weight of 206.29 g/mol. Its IUPAC name is (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine.

Molecular Properties

Compound Name(1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine
PubChem CID145013912
Molecular FormulaC12H18N2O
Molecular Weight206.29 g/mol
Exact Mass206.14
IUPAC Name(1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine
SMILESC=CCC(N)/C=C/O/C=C/C=C(/N)C=C
InChIInChI=1S/C12H18N2O/c1-3-6-12(14)8-10-15-9-5-7-11(13)4-2/h3-5,7-10,12H,1-2,6,13-14H2/b9-5+,10-8+,11-7+
InChIKeyJPPMWDZFBHNUFI-TUVYUIGMSA-N
XLogP1.96
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.29
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine?
The IUPAC name of (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine (CID 145013912) is (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine.
What is the SMILES notation for (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine?
The canonical SMILES for (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine is C=CCC(N)/C=C/O/C=C/C=C(/N)C=C.
What is the InChIKey of (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine?
The InChIKey is JPPMWDZFBHNUFI-TUVYUIGMSA-N. The full InChI is InChI=1S/C12H18N2O/c1-3-6-12(14)8-10-15-9-5-7-11(13)4-2/h3-5,7-10,12H,1-2,6,13-14H2/b9-5+,10-8+,11-7+.
What are the key properties of (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine?
(1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine has a molecular weight of 206.29 g/mol, XLogP of 1.96, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-1-[(1E,3E)-4-aminohexa-1,3,5-trienoxy]hexa-1,5-dien-3-amine is sourced from PubChem (CID 145013912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).