1-deuterio-2-(propylamino)ethanone

C5H11NO — CID 59380764

IUPAC1-deuterio-2-(propylamino)ethanone
SMILES[2H]C(=O)CNCCC
InChIInChI=1S/C5H11NO/c1-2-3-6-4-5-7/h5-6H,2-4H2,1H3/i5D
InChIKeyXLFRSZQTJOSMBQ-UICOGKGYSA-N
MW102.16 g/mol
LogP0.18
Rot. Bonds4

About 1-deuterio-2-(propylamino)ethanone

1-deuterio-2-(propylamino)ethanone (PubChem CID 59380764) has the molecular formula C5H11NO and a molecular weight of 102.16 g/mol. Its IUPAC name is 1-deuterio-2-(propylamino)ethanone.

Molecular Properties

Compound Name1-deuterio-2-(propylamino)ethanone
PubChem CID59380764
Molecular FormulaC5H11NO
Molecular Weight102.16 g/mol
Exact Mass102.09
IUPAC Name1-deuterio-2-(propylamino)ethanone
SMILES[2H]C(=O)CNCCC
InChIInChI=1S/C5H11NO/c1-2-3-6-4-5-7/h5-6H,2-4H2,1H3/i5D
InChIKeyXLFRSZQTJOSMBQ-UICOGKGYSA-N
XLogP0.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500102.16
LogP ≤ 50.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-deuterio-2-(propylamino)ethanone?
The IUPAC name of 1-deuterio-2-(propylamino)ethanone (CID 59380764) is 1-deuterio-2-(propylamino)ethanone.
What is the SMILES notation for 1-deuterio-2-(propylamino)ethanone?
The canonical SMILES for 1-deuterio-2-(propylamino)ethanone is [2H]C(=O)CNCCC.
What is the InChIKey of 1-deuterio-2-(propylamino)ethanone?
The InChIKey is XLFRSZQTJOSMBQ-UICOGKGYSA-N. The full InChI is InChI=1S/C5H11NO/c1-2-3-6-4-5-7/h5-6H,2-4H2,1H3/i5D.
What are the key properties of 1-deuterio-2-(propylamino)ethanone?
1-deuterio-2-(propylamino)ethanone has a molecular weight of 102.16 g/mol, XLogP of 0.18, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-deuterio-2-(propylamino)ethanone is sourced from PubChem (CID 59380764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).