1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one

C14H19NO3 — CID 119057570

IUPAC1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one
SMILESCCCC(C(=O)c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C14H19NO3/c1-4-5-11(15(2)3)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11H,4-5,9H2,1-3H3
InChIKeyPQTJKFUXRBKONZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.33
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one

1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one (PubChem CID 119057570) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one
PubChem CID119057570
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one
SMILESCCCC(C(=O)c1ccc2c(c1)OCO2)N(C)C
InChIInChI=1S/C14H19NO3/c1-4-5-11(15(2)3)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11H,4-5,9H2,1-3H3
InChIKeyPQTJKFUXRBKONZ-UHFFFAOYSA-N
XLogP2.33
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one (CID 119057570) is 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one is CCCC(C(=O)c1ccc2c(c1)OCO2)N(C)C.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one?
The InChIKey is PQTJKFUXRBKONZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-4-5-11(15(2)3)14(16)10-6-7-12-13(8-10)18-9-17-12/h6-8,11H,4-5,9H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one?
1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one has a molecular weight of 249.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(dimethylamino)pentan-1-one is sourced from PubChem (CID 119057570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).