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

C11H17NO — CID 142026809

IUPAC(3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C(=C)OCCC
InChIInChI=1S/C11H17NO/c1-5-7-13-10(4)11(6-2)8-9(3)12/h6,8H,2-5,7,12H2,1H3/b11-8+
InChIKeyJDQWRRPIZKNZFL-DHZHZOJOSA-N
MW179.26 g/mol
LogP2.51
Rot. Bonds6

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

(3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine (PubChem CID 142026809) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is (3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine
PubChem CID142026809
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name(3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C(=C)OCCC
InChIInChI=1S/C11H17NO/c1-5-7-13-10(4)11(6-2)8-9(3)12/h6,8H,2-5,7,12H2,1H3/b11-8+
InChIKeyJDQWRRPIZKNZFL-DHZHZOJOSA-N
XLogP2.51
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 52.51
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-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine (CID 142026809) is (3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)C(=C)OCCC.
What is the InChIKey of (3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine?
The InChIKey is JDQWRRPIZKNZFL-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H17NO/c1-5-7-13-10(4)11(6-2)8-9(3)12/h6,8H,2-5,7,12H2,1H3/b11-8+.
What are the key properties of (3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine?
(3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine has a molecular weight of 179.26 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-4-ethenyl-5-propoxyhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 142026809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).