1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one

C9H15NO2 — CID 102652420

IUPAC1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)C1=CCCO1
InChIInChI=1S/C9H15NO2/c1-10-6-2-4-8(11)9-5-3-7-12-9/h5,10H,2-4,6-7H2,1H3
InChIKeyPNAFSBHNMIHKJH-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.86
Rot. Bonds5

About 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one

1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one (PubChem CID 102652420) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one.

Molecular Properties

Compound Name1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one
PubChem CID102652420
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one
SMILESCNCCCC(=O)C1=CCCO1
InChIInChI=1S/C9H15NO2/c1-10-6-2-4-8(11)9-5-3-7-12-9/h5,10H,2-4,6-7H2,1H3
InChIKeyPNAFSBHNMIHKJH-UHFFFAOYSA-N
XLogP0.86
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one?
The IUPAC name of 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one (CID 102652420) is 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one.
What is the SMILES notation for 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one?
The canonical SMILES for 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one is CNCCCC(=O)C1=CCCO1.
What is the InChIKey of 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one?
The InChIKey is PNAFSBHNMIHKJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-10-6-2-4-8(11)9-5-3-7-12-9/h5,10H,2-4,6-7H2,1H3.
What are the key properties of 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one?
1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one has a molecular weight of 169.22 g/mol, XLogP of 0.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydrofuran-5-yl)-4-(methylamino)butan-1-one is sourced from PubChem (CID 102652420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).