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

C9H18N2O — CID 86643205

IUPAC4-[2-(dimethylamino)ethylamino]pent-3-en-2-one
SMILESCC(=O)C=C(C)NCCN(C)C
InChIInChI=1S/C9H18N2O/c1-8(7-9(2)12)10-5-6-11(3)4/h7,10H,5-6H2,1-4H3
InChIKeyDXCYDFZUTCLHTQ-UHFFFAOYSA-N
MW170.26 g/mol
LogP0.63
Rot. Bonds5

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

4-[2-(dimethylamino)ethylamino]pent-3-en-2-one (PubChem CID 86643205) has the molecular formula C9H18N2O and a molecular weight of 170.26 g/mol. Its IUPAC name is 4-[2-(dimethylamino)ethylamino]pent-3-en-2-one.

Molecular Properties

Compound Name4-[2-(dimethylamino)ethylamino]pent-3-en-2-one
PubChem CID86643205
Molecular FormulaC9H18N2O
Molecular Weight170.26 g/mol
Exact Mass170.14
IUPAC Name4-[2-(dimethylamino)ethylamino]pent-3-en-2-one
SMILESCC(=O)C=C(C)NCCN(C)C
InChIInChI=1S/C9H18N2O/c1-8(7-9(2)12)10-5-6-11(3)4/h7,10H,5-6H2,1-4H3
InChIKeyDXCYDFZUTCLHTQ-UHFFFAOYSA-N
XLogP0.63
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.26
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(dimethylamino)ethylamino]pent-3-en-2-one?
The IUPAC name of 4-[2-(dimethylamino)ethylamino]pent-3-en-2-one (CID 86643205) is 4-[2-(dimethylamino)ethylamino]pent-3-en-2-one.
What is the SMILES notation for 4-[2-(dimethylamino)ethylamino]pent-3-en-2-one?
The canonical SMILES for 4-[2-(dimethylamino)ethylamino]pent-3-en-2-one is CC(=O)C=C(C)NCCN(C)C.
What is the InChIKey of 4-[2-(dimethylamino)ethylamino]pent-3-en-2-one?
The InChIKey is DXCYDFZUTCLHTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O/c1-8(7-9(2)12)10-5-6-11(3)4/h7,10H,5-6H2,1-4H3.
What are the key properties of 4-[2-(dimethylamino)ethylamino]pent-3-en-2-one?
4-[2-(dimethylamino)ethylamino]pent-3-en-2-one has a molecular weight of 170.26 g/mol, XLogP of 0.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(dimethylamino)ethylamino]pent-3-en-2-one is sourced from PubChem (CID 86643205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).