(3E)-6-methoxyhepta-1,3,6-trien-4-amine

C8H13NO — CID 134484577

IUPAC(3E)-6-methoxyhepta-1,3,6-trien-4-amine
SMILESC=C/C=C(/N)CC(=C)OC
InChIInChI=1S/C8H13NO/c1-4-5-8(9)6-7(2)10-3/h4-5H,1-2,6,9H2,3H3/b8-5+
InChIKeyBCZKXNOKLQPYNE-VMPITWQZSA-N
MW139.20 g/mol
LogP1.57
Rot. Bonds4

About (3E)-6-methoxyhepta-1,3,6-trien-4-amine

(3E)-6-methoxyhepta-1,3,6-trien-4-amine (PubChem CID 134484577) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is (3E)-6-methoxyhepta-1,3,6-trien-4-amine.

Molecular Properties

Compound Name(3E)-6-methoxyhepta-1,3,6-trien-4-amine
PubChem CID134484577
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name(3E)-6-methoxyhepta-1,3,6-trien-4-amine
SMILESC=C/C=C(/N)CC(=C)OC
InChIInChI=1S/C8H13NO/c1-4-5-8(9)6-7(2)10-3/h4-5H,1-2,6,9H2,3H3/b8-5+
InChIKeyBCZKXNOKLQPYNE-VMPITWQZSA-N
XLogP1.57
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 ≤ 51.57
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)-6-methoxyhepta-1,3,6-trien-4-amine?
The IUPAC name of (3E)-6-methoxyhepta-1,3,6-trien-4-amine (CID 134484577) is (3E)-6-methoxyhepta-1,3,6-trien-4-amine.
What is the SMILES notation for (3E)-6-methoxyhepta-1,3,6-trien-4-amine?
The canonical SMILES for (3E)-6-methoxyhepta-1,3,6-trien-4-amine is C=C/C=C(/N)CC(=C)OC.
What is the InChIKey of (3E)-6-methoxyhepta-1,3,6-trien-4-amine?
The InChIKey is BCZKXNOKLQPYNE-VMPITWQZSA-N. The full InChI is InChI=1S/C8H13NO/c1-4-5-8(9)6-7(2)10-3/h4-5H,1-2,6,9H2,3H3/b8-5+.
What are the key properties of (3E)-6-methoxyhepta-1,3,6-trien-4-amine?
(3E)-6-methoxyhepta-1,3,6-trien-4-amine has a molecular weight of 139.20 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-6-methoxyhepta-1,3,6-trien-4-amine is sourced from PubChem (CID 134484577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).