1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one

C13H17NO3 — CID 94262548

IUPAC1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-9(2)14-6-5-11(15)10-3-4-12-13(7-10)17-8-16-12/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyPWQMVSWSGDSNSN-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.99
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one

1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one (PubChem CID 94262548) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
PubChem CID94262548
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NCCC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C13H17NO3/c1-9(2)14-6-5-11(15)10-3-4-12-13(7-10)17-8-16-12/h3-4,7,9,14H,5-6,8H2,1-2H3
InChIKeyPWQMVSWSGDSNSN-UHFFFAOYSA-N
XLogP1.99
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-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

Related Compounds

1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-(propan-2-ylamino)propanamide
CID 60853625
1-(1,3-benzodioxol-5-yl)-2-(1,2,2-trifluoroethylamino)ethanone;ethane
CID 167488926
1-(1,3-benzodioxol-5-yl)-2-[1-(1,3-benzodioxol-5-yl)propan-2-ylamino]ethanone
CID 91720396
1-(1,3-benzodioxol-5-yl)-2-(ethylamino)ethanone
CID 82112937
1,3-bis(1,3-benzodioxol-5-yl)propan-1-one
CID 121289567
1-(1,3-benzodioxol-5-yl)-3-(3-fluoroanilino)propan-1-one
CID 5298907
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
4-(1,3-benzodioxol-5-yl)-4-oxobutanethioamide
CID 82083843
1-(1,3-benzodioxol-5-yl)-2-(3-ethylpentan-3-ylamino)ethanone
CID 143294185
1-(1,3-benzodioxol-5-yl)-3-(4-cyclohexylanilino)propan-1-one
CID 5111491
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one (CID 94262548) is 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one is CC(C)NCCC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one?
The InChIKey is PWQMVSWSGDSNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9(2)14-6-5-11(15)10-3-4-12-13(7-10)17-8-16-12/h3-4,7,9,14H,5-6,8H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one?
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one has a molecular weight of 235.28 g/mol, XLogP of 1.99, 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)-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 94262548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).