(2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine

C8H13NO — CID 129210142

IUPAC(2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine
SMILESC=C/C(=C\C=C\CN)OC
InChIInChI=1S/C8H13NO/c1-3-8(10-2)6-4-5-7-9/h3-6H,1,7,9H2,2H3/b5-4+,8-6+
InChIKeyONWQNJAZRWMDSO-DVBIZMGNSA-N
MW139.20 g/mol
LogP1.22
Rot. Bonds4

About (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine

(2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine (PubChem CID 129210142) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine.

Molecular Properties

Compound Name(2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine
PubChem CID129210142
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine
SMILESC=C/C(=C\C=C\CN)OC
InChIInChI=1S/C8H13NO/c1-3-8(10-2)6-4-5-7-9/h3-6H,1,7,9H2,2H3/b5-4+,8-6+
InChIKeyONWQNJAZRWMDSO-DVBIZMGNSA-N
XLogP1.22
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 51.22
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 (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine?
The IUPAC name of (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine (CID 129210142) is (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine.
What is the SMILES notation for (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine?
The canonical SMILES for (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine is C=C/C(=C\C=C\CN)OC.
What is the InChIKey of (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine?
The InChIKey is ONWQNJAZRWMDSO-DVBIZMGNSA-N. The full InChI is InChI=1S/C8H13NO/c1-3-8(10-2)6-4-5-7-9/h3-6H,1,7,9H2,2H3/b5-4+,8-6+.
What are the key properties of (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine?
(2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine has a molecular weight of 139.20 g/mol, XLogP of 1.22, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-methoxyhepta-2,4,6-trien-1-amine is sourced from PubChem (CID 129210142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).