(E)-N,N-diethylbut-1-en-3-yn-1-amine

C8H13N — CID 5462955

IUPAC(E)-N,N-diethylbut-1-en-3-yn-1-amine
SMILESC#C/C=C/N(CC)CC
InChIInChI=1S/C8H13N/c1-4-7-8-9(5-2)6-3/h1,7-8H,5-6H2,2-3H3/b8-7+
InChIKeyUDQMVAYZZYCMOT-BQYQJAHWSA-N
MW123.20 g/mol
LogP1.48
Rot. Bonds3

About (E)-N,N-diethylbut-1-en-3-yn-1-amine

(E)-N,N-diethylbut-1-en-3-yn-1-amine (PubChem CID 5462955) has the molecular formula C8H13N and a molecular weight of 123.20 g/mol. Its IUPAC name is (E)-N,N-diethylbut-1-en-3-yn-1-amine.

Molecular Properties

Compound Name(E)-N,N-diethylbut-1-en-3-yn-1-amine
PubChem CID5462955
Molecular FormulaC8H13N
Molecular Weight123.20 g/mol
Exact Mass123.10
IUPAC Name(E)-N,N-diethylbut-1-en-3-yn-1-amine
SMILESC#C/C=C/N(CC)CC
InChIInChI=1S/C8H13N/c1-4-7-8-9(5-2)6-3/h1,7-8H,5-6H2,2-3H3/b8-7+
InChIKeyUDQMVAYZZYCMOT-BQYQJAHWSA-N
XLogP1.48
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.20
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N,N-diethylbut-1-en-3-yn-1-amine?
The IUPAC name of (E)-N,N-diethylbut-1-en-3-yn-1-amine (CID 5462955) is (E)-N,N-diethylbut-1-en-3-yn-1-amine.
What is the SMILES notation for (E)-N,N-diethylbut-1-en-3-yn-1-amine?
The canonical SMILES for (E)-N,N-diethylbut-1-en-3-yn-1-amine is C#C/C=C/N(CC)CC.
What is the InChIKey of (E)-N,N-diethylbut-1-en-3-yn-1-amine?
The InChIKey is UDQMVAYZZYCMOT-BQYQJAHWSA-N. The full InChI is InChI=1S/C8H13N/c1-4-7-8-9(5-2)6-3/h1,7-8H,5-6H2,2-3H3/b8-7+.
What are the key properties of (E)-N,N-diethylbut-1-en-3-yn-1-amine?
(E)-N,N-diethylbut-1-en-3-yn-1-amine has a molecular weight of 123.20 g/mol, XLogP of 1.48, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N-diethylbut-1-en-3-yn-1-amine is sourced from PubChem (CID 5462955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).