1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one

C14H19NO3 — CID 163192846

IUPAC1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
SMILESCNC(CC(C)C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-9(2)6-11(15-3)14(16)10-4-5-12-13(7-10)18-8-17-12/h4-5,7,9,11,15H,6,8H2,1-3H3
InChIKeyQGIZGJMDLJAAJI-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.23
Rot. Bonds5

About 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one

1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one (PubChem CID 163192846) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
PubChem CID163192846
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one
SMILESCNC(CC(C)C)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C14H19NO3/c1-9(2)6-11(15-3)14(16)10-4-5-12-13(7-10)18-8-17-12/h4-5,7,9,11,15H,6,8H2,1-3H3
InChIKeyQGIZGJMDLJAAJI-UHFFFAOYSA-N
XLogP2.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one;hydrochloride
CID 165362300
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;hydrochloride
CID 71750183
1-(1,3-benzodioxol-5-yl)-2-(methylamino)pentan-1-one;methane
CID 117065179
(2S)-1-(1,3-benzodioxol-5-yl)-2-(methylamino)propan-1-one;hydrochloride
CID 76967945
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-(ethylamino)butan-1-one;hydrochloride
CID 112500420
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
N-(2-hydroxy-4-methylpentyl)-1,3-benzodioxole-5-carboxamide
CID 103771408
(2S)-1-(1,3-benzodioxol-5-yl)-2-(ethylamino)-3-methylbutan-1-one
CID 95459831
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
CID 174080879
CID 174080879
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)-4-methyl-2-(methylamino)pentan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one (CID 163192846) is 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one is CNC(CC(C)C)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one?
The InChIKey is QGIZGJMDLJAAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-9(2)6-11(15-3)14(16)10-4-5-12-13(7-10)18-8-17-12/h4-5,7,9,11,15H,6,8H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one?
1-(1,3-benzodioxol-5-yl)-4-methyl-2-(methylamino)pentan-1-one has a molecular weight of 249.31 g/mol, XLogP of 2.23, 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)-4-methyl-2-(methylamino)pentan-1-one is sourced from PubChem (CID 163192846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).