1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane

C14H21NO3 — CID 117065179

IUPAC1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
SMILESC.CCCC(NC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3.CH4/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11;/h5-7,10,14H,3-4,8H2,1-2H3;1H4
InChIKeyOKJVFUGOOWHRBJ-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.62
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane

1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane (PubChem CID 117065179) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
PubChem CID117065179
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
SMILESC.CCCC(NC)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3.CH4/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11;/h5-7,10,14H,3-4,8H2,1-2H3;1H4
InChIKeyOKJVFUGOOWHRBJ-UHFFFAOYSA-N
XLogP2.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane with MolForge

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

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
CID 163192846
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
1-(1,3-benzodioxol-5-yl)-4,4,4-trideuterio-2-(methylamino)butan-1-one;hydrochloride
CID 169435354
1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
CID 175663269
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)butan-1-one;hydrochloride
CID 112500420
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide
CID 165362037
1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one
CID 165361550
1-(1,3-benzodioxol-5-yl)-2-(2,2,3,3,4,4,5,5-octamethylpyrrolidin-1-yl)pentan-1-one;methane
CID 117065155
1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
CID 167488929

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane (CID 117065179) is 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane is C.CCCC(NC)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane?
The InChIKey is OKJVFUGOOWHRBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3.CH4/c1-3-4-10(14-2)13(15)9-5-6-11-12(7-9)17-8-16-11;/h5-7,10,14H,3-4,8H2,1-2H3;1H4.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane?
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane has a molecular weight of 251.33 g/mol, XLogP of 2.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane is sourced from PubChem (CID 117065179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).