(1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine

C7H11ClN2O — CID 89044529

IUPAC(1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine
SMILESC=C(Cl)/C=C(N)\C=C(/N)OC
InChIInChI=1S/C7H11ClN2O/c1-5(8)3-6(9)4-7(10)11-2/h3-4H,1,9-10H2,2H3/b6-3+,7-4+
InChIKeyKGTCDURHYSETOS-XOKGJFMYSA-N
MW174.63 g/mol
LogP1.03
Rot. Bonds3

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

(1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine (PubChem CID 89044529) has the molecular formula C7H11ClN2O and a molecular weight of 174.63 g/mol. Its IUPAC name is (1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine.

Molecular Properties

Compound Name(1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine
PubChem CID89044529
Molecular FormulaC7H11ClN2O
Molecular Weight174.63 g/mol
Exact Mass174.06
IUPAC Name(1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine
SMILESC=C(Cl)/C=C(N)\C=C(/N)OC
InChIInChI=1S/C7H11ClN2O/c1-5(8)3-6(9)4-7(10)11-2/h3-4H,1,9-10H2,2H3/b6-3+,7-4+
InChIKeyKGTCDURHYSETOS-XOKGJFMYSA-N
XLogP1.03
TPSA61.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.63
LogP ≤ 51.03
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,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine?
The IUPAC name of (1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine (CID 89044529) is (1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine.
What is the SMILES notation for (1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine?
The canonical SMILES for (1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine is C=C(Cl)/C=C(N)\C=C(/N)OC.
What is the InChIKey of (1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine?
The InChIKey is KGTCDURHYSETOS-XOKGJFMYSA-N. The full InChI is InChI=1S/C7H11ClN2O/c1-5(8)3-6(9)4-7(10)11-2/h3-4H,1,9-10H2,2H3/b6-3+,7-4+.
What are the key properties of (1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine?
(1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine has a molecular weight of 174.63 g/mol, XLogP of 1.03, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,3E)-5-chloro-1-methoxyhexa-1,3,5-triene-1,3-diamine is sourced from PubChem (CID 89044529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).