(1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine

C7H12N2O — CID 89012784

IUPAC(1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine
SMILESC=C(/C=C\C(N)=C/N)OC
InChIInChI=1S/C7H12N2O/c1-6(10-2)3-4-7(9)5-8/h3-5H,1,8-9H2,2H3/b4-3-,7-5+
InChIKeySCMGFPSARDBJQP-QVXLNCAUSA-N
MW140.19 g/mol
LogP0.46
Rot. Bonds3

About (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine

(1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine (PubChem CID 89012784) has the molecular formula C7H12N2O and a molecular weight of 140.19 g/mol. Its IUPAC name is (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine.

Molecular Properties

Compound Name(1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine
PubChem CID89012784
Molecular FormulaC7H12N2O
Molecular Weight140.19 g/mol
Exact Mass140.09
IUPAC Name(1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine
SMILESC=C(/C=C\C(N)=C/N)OC
InChIInChI=1S/C7H12N2O/c1-6(10-2)3-4-7(9)5-8/h3-5H,1,8-9H2,2H3/b4-3-,7-5+
InChIKeySCMGFPSARDBJQP-QVXLNCAUSA-N
XLogP0.46
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500140.19
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine?
The IUPAC name of (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine (CID 89012784) is (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine.
What is the SMILES notation for (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine?
The canonical SMILES for (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine is C=C(/C=C\C(N)=C/N)OC.
What is the InChIKey of (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine?
The InChIKey is SCMGFPSARDBJQP-QVXLNCAUSA-N. The full InChI is InChI=1S/C7H12N2O/c1-6(10-2)3-4-7(9)5-8/h3-5H,1,8-9H2,2H3/b4-3-,7-5+.
What are the key properties of (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine?
(1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine has a molecular weight of 140.19 g/mol, XLogP of 0.46, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3Z)-5-methoxyhexa-1,3,5-triene-1,2-diamine is sourced from PubChem (CID 89012784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).