(3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine

C10H17NO — CID 143012572

IUPAC(3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(NC)\C(=C/C)OCC
InChIInChI=1S/C10H17NO/c1-5-8-9(11-4)10(6-2)12-7-3/h5-6,8,11H,1,7H2,2-4H3/b9-8+,10-6+
InChIKeyMDKLRQQZIIZRKT-JSAGYHNASA-N
MW167.25 g/mol
LogP2.22
Rot. Bonds5

About (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine

(3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine (PubChem CID 143012572) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine.

Molecular Properties

Compound Name(3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine
PubChem CID143012572
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name(3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine
SMILESC=C/C=C(NC)\C(=C/C)OCC
InChIInChI=1S/C10H17NO/c1-5-8-9(11-4)10(6-2)12-7-3/h5-6,8,11H,1,7H2,2-4H3/b9-8+,10-6+
InChIKeyMDKLRQQZIIZRKT-JSAGYHNASA-N
XLogP2.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 52.22
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 (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine?
The IUPAC name of (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine (CID 143012572) is (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine.
What is the SMILES notation for (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine?
The canonical SMILES for (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine is C=C/C=C(NC)\C(=C/C)OCC.
What is the InChIKey of (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine?
The InChIKey is MDKLRQQZIIZRKT-JSAGYHNASA-N. The full InChI is InChI=1S/C10H17NO/c1-5-8-9(11-4)10(6-2)12-7-3/h5-6,8,11H,1,7H2,2-4H3/b9-8+,10-6+.
What are the key properties of (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine?
(3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine has a molecular weight of 167.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E,5E)-5-ethoxy-N-methylhepta-1,3,5-trien-4-amine is sourced from PubChem (CID 143012572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).