(3E)-4-methoxyhexa-1,3,5-trien-2-amine

C7H11NO — CID 146602346

IUPAC(3E)-4-methoxyhexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)OC
InChIInChI=1S/C7H11NO/c1-4-7(9-3)5-6(2)8/h4-5H,1-2,8H2,3H3/b7-5+
InChIKeyDFXJRBIMFUDTNQ-FNORWQNLSA-N
MW125.17 g/mol
LogP1.18
Rot. Bonds3

About (3E)-4-methoxyhexa-1,3,5-trien-2-amine

(3E)-4-methoxyhexa-1,3,5-trien-2-amine (PubChem CID 146602346) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is (3E)-4-methoxyhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-methoxyhexa-1,3,5-trien-2-amine
PubChem CID146602346
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name(3E)-4-methoxyhexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)OC
InChIInChI=1S/C7H11NO/c1-4-7(9-3)5-6(2)8/h4-5H,1-2,8H2,3H3/b7-5+
InChIKeyDFXJRBIMFUDTNQ-FNORWQNLSA-N
XLogP1.18
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 (3E)-4-methoxyhexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-methoxyhexa-1,3,5-trien-2-amine (CID 146602346) is (3E)-4-methoxyhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-methoxyhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-methoxyhexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)OC.
What is the InChIKey of (3E)-4-methoxyhexa-1,3,5-trien-2-amine?
The InChIKey is DFXJRBIMFUDTNQ-FNORWQNLSA-N. The full InChI is InChI=1S/C7H11NO/c1-4-7(9-3)5-6(2)8/h4-5H,1-2,8H2,3H3/b7-5+.
What are the key properties of (3E)-4-methoxyhexa-1,3,5-trien-2-amine?
(3E)-4-methoxyhexa-1,3,5-trien-2-amine has a molecular weight of 125.17 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-methoxyhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 146602346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).