1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one

C12H23NO2 — CID 107138319

IUPAC1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)C1CCCOC1
InChIInChI=1S/C12H23NO2/c1-10(2)13-7-3-6-12(14)11-5-4-8-15-9-11/h10-11,13H,3-9H2,1-2H3
InChIKeyKGNIVTYIFFEEIO-UHFFFAOYSA-N
MW213.32 g/mol
LogP1.76
Rot. Bonds6

About 1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one

1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one (PubChem CID 107138319) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is 1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one
PubChem CID107138319
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Name1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one
SMILESCC(C)NCCCC(=O)C1CCCOC1
InChIInChI=1S/C12H23NO2/c1-10(2)13-7-3-6-12(14)11-5-4-8-15-9-11/h10-11,13H,3-9H2,1-2H3
InChIKeyKGNIVTYIFFEEIO-UHFFFAOYSA-N
XLogP1.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 51.76
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-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one?
The IUPAC name of 1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one (CID 107138319) is 1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one.
What is the SMILES notation for 1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one?
The canonical SMILES for 1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one is CC(C)NCCCC(=O)C1CCCOC1.
What is the InChIKey of 1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one?
The InChIKey is KGNIVTYIFFEEIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO2/c1-10(2)13-7-3-6-12(14)11-5-4-8-15-9-11/h10-11,13H,3-9H2,1-2H3.
What are the key properties of 1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one?
1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one has a molecular weight of 213.32 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(oxan-3-yl)-4-(propan-2-ylamino)butan-1-one is sourced from PubChem (CID 107138319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).