4-[2-(ethylamino)ethylamino]pent-3-en-2-one

C9H18N2O — CID 71418387

IUPAC4-[2-(ethylamino)ethylamino]pent-3-en-2-one
SMILESCCNCCNC(C)=CC(C)=O
InChIInChI=1S/C9H18N2O/c1-4-10-5-6-11-8(2)7-9(3)12/h7,10-11H,4-6H2,1-3H3
InChIKeyCQMAPBGFDVSGAK-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.68
Rot. Bonds6

About 4-[2-(ethylamino)ethylamino]pent-3-en-2-one

4-[2-(ethylamino)ethylamino]pent-3-en-2-one (PubChem CID 71418387) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-[2-(ethylamino)ethylamino]pent-3-en-2-one.

Molecular Properties

Compound Name4-[2-(ethylamino)ethylamino]pent-3-en-2-one
PubChem CID71418387
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4-[2-(ethylamino)ethylamino]pent-3-en-2-one
SMILESCCNCCNC(C)=CC(C)=O
InChIInChI=1S/C9H18N2O/c1-4-10-5-6-11-8(2)7-9(3)12/h7,10-11H,4-6H2,1-3H3
InChIKeyCQMAPBGFDVSGAK-UHFFFAOYSA-N
XLogP0.68
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(ethylamino)ethylamino]pent-3-en-2-one?
The IUPAC name of 4-[2-(ethylamino)ethylamino]pent-3-en-2-one (CID 71418387) is 4-[2-(ethylamino)ethylamino]pent-3-en-2-one.
What is the SMILES notation for 4-[2-(ethylamino)ethylamino]pent-3-en-2-one?
The canonical SMILES for 4-[2-(ethylamino)ethylamino]pent-3-en-2-one is CCNCCNC(C)=CC(C)=O.
What is the InChIKey of 4-[2-(ethylamino)ethylamino]pent-3-en-2-one?
The InChIKey is CQMAPBGFDVSGAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-4-10-5-6-11-8(2)7-9(3)12/h7,10-11H,4-6H2,1-3H3.
What are the key properties of 4-[2-(ethylamino)ethylamino]pent-3-en-2-one?
4-[2-(ethylamino)ethylamino]pent-3-en-2-one has a molecular weight of 170.26 g/mol, XLogP of 0.68, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(ethylamino)ethylamino]pent-3-en-2-one is sourced from PubChem (CID 71418387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).