(4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine

C13H19N — CID 89370104

IUPAC(4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine
SMILESC#CC(C(/C=C\C)=C/C=C)N(C)CC
InChIInChI=1S/C13H19N/c1-6-10-12(11-7-2)13(8-3)14(5)9-4/h3,6-7,10-11,13H,1,9H2,2,4-5H3/b11-7-,12-10+
InChIKeyDMMIMIFWGHZDFA-OMCDNRFESA-N
MW189.30 g/mol
LogP2.63
Rot. Bonds5

About (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine

(4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine (PubChem CID 89370104) has the molecular formula C13H19N and a molecular weight of 189.30 g/mol. Its IUPAC name is (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine.

Molecular Properties

Compound Name(4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine
PubChem CID89370104
Molecular FormulaC13H19N
Molecular Weight189.30 g/mol
Exact Mass189.15
IUPAC Name(4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine
SMILESC#CC(C(/C=C\C)=C/C=C)N(C)CC
InChIInChI=1S/C13H19N/c1-6-10-12(11-7-2)13(8-3)14(5)9-4/h3,6-7,10-11,13H,1,9H2,2,4-5H3/b11-7-,12-10+
InChIKeyDMMIMIFWGHZDFA-OMCDNRFESA-N
XLogP2.63
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine?
The IUPAC name of (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine (CID 89370104) is (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine.
What is the SMILES notation for (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine?
The canonical SMILES for (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine is C#CC(C(/C=C\C)=C/C=C)N(C)CC.
What is the InChIKey of (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine?
The InChIKey is DMMIMIFWGHZDFA-OMCDNRFESA-N. The full InChI is InChI=1S/C13H19N/c1-6-10-12(11-7-2)13(8-3)14(5)9-4/h3,6-7,10-11,13H,1,9H2,2,4-5H3/b11-7-,12-10+.
What are the key properties of (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine?
(4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine has a molecular weight of 189.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-N-ethyl-N-methyl-4-[(Z)-prop-1-enyl]hepta-4,6-dien-1-yn-3-amine is sourced from PubChem (CID 89370104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).