(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine

C13H23NO — CID 145316990

IUPAC(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C(=C\C(=C)N(C)CC)OCCC
InChIInChI=1S/C13H23NO/c1-7-9-15-13(11(3)4)10-12(5)14(6)8-2/h10H,3,5,7-9H2,1-2,4,6H3/b13-10+
InChIKeyIBYGXXIZAPUGDG-JLHYYAGUSA-N
MW209.33 g/mol
LogP3.34
Rot. Bonds7

About (3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine

(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine (PubChem CID 145316990) has the molecular formula C13H23NO and a molecular weight of 209.33 g/mol. Its IUPAC name is (3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Name(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine
PubChem CID145316990
Molecular FormulaC13H23NO
Molecular Weight209.33 g/mol
Exact Mass209.18
IUPAC Name(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine
SMILESC=C(C)/C(=C\C(=C)N(C)CC)OCCC
InChIInChI=1S/C13H23NO/c1-7-9-15-13(11(3)4)10-12(5)14(6)8-2/h10H,3,5,7-9H2,1-2,4,6H3/b13-10+
InChIKeyIBYGXXIZAPUGDG-JLHYYAGUSA-N
XLogP3.34
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.33
LogP ≤ 53.34
H-Bond Donors ≤ 50
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)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine?
The IUPAC name of (3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine (CID 145316990) is (3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine.
What is the SMILES notation for (3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine?
The canonical SMILES for (3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine is C=C(C)/C(=C\C(=C)N(C)CC)OCCC.
What is the InChIKey of (3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine?
The InChIKey is IBYGXXIZAPUGDG-JLHYYAGUSA-N. The full InChI is InChI=1S/C13H23NO/c1-7-9-15-13(11(3)4)10-12(5)14(6)8-2/h10H,3,5,7-9H2,1-2,4,6H3/b13-10+.
What are the key properties of (3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine?
(3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine has a molecular weight of 209.33 g/mol, XLogP of 3.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-N-ethyl-N,5-dimethyl-4-propoxyhexa-1,3,5-trien-2-amine is sourced from PubChem (CID 145316990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).