4-(3-aminopropylamino)pent-3-en-2-one

C8H16N2O — CID 71339476

IUPAC4-(3-aminopropylamino)pent-3-en-2-one
SMILESCC(=O)C=C(C)NCCCN
InChIInChI=1S/C8H16N2O/c1-7(6-8(2)11)10-5-3-4-9/h6,10H,3-5,9H2,1-2H3
InChIKeyCOYJWLONIGYRIL-UHFFFAOYSA-N
MW156.23 g/mol
LogP0.42
Rot. Bonds5

About 4-(3-aminopropylamino)pent-3-en-2-one

4-(3-aminopropylamino)pent-3-en-2-one (PubChem CID 71339476) has the molecular formula C8H16N2O and a molecular weight of 156.23 g/mol. Its IUPAC name is 4-(3-aminopropylamino)pent-3-en-2-one.

Molecular Properties

Compound Name4-(3-aminopropylamino)pent-3-en-2-one
PubChem CID71339476
Molecular FormulaC8H16N2O
Molecular Weight156.23 g/mol
Exact Mass156.13
IUPAC Name4-(3-aminopropylamino)pent-3-en-2-one
SMILESCC(=O)C=C(C)NCCCN
InChIInChI=1S/C8H16N2O/c1-7(6-8(2)11)10-5-3-4-9/h6,10H,3-5,9H2,1-2H3
InChIKeyCOYJWLONIGYRIL-UHFFFAOYSA-N
XLogP0.42
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.23
LogP ≤ 50.42
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-(3-aminopropylamino)pent-3-en-2-one?
The IUPAC name of 4-(3-aminopropylamino)pent-3-en-2-one (CID 71339476) is 4-(3-aminopropylamino)pent-3-en-2-one.
What is the SMILES notation for 4-(3-aminopropylamino)pent-3-en-2-one?
The canonical SMILES for 4-(3-aminopropylamino)pent-3-en-2-one is CC(=O)C=C(C)NCCCN.
What is the InChIKey of 4-(3-aminopropylamino)pent-3-en-2-one?
The InChIKey is COYJWLONIGYRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2O/c1-7(6-8(2)11)10-5-3-4-9/h6,10H,3-5,9H2,1-2H3.
What are the key properties of 4-(3-aminopropylamino)pent-3-en-2-one?
4-(3-aminopropylamino)pent-3-en-2-one has a molecular weight of 156.23 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopropylamino)pent-3-en-2-one is sourced from PubChem (CID 71339476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).