1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone

C15H21NO3 — CID 61429193

IUPAC1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
SMILESCC(C)CCN(C)CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO3/c1-11(2)6-7-16(3)9-13(17)12-4-5-14-15(8-12)19-10-18-14/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyHLLYPWATFLXULQ-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.58
Rot. Bonds6

About 1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone

1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone (PubChem CID 61429193) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
PubChem CID61429193
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone
SMILESCC(C)CCN(C)CC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO3/c1-11(2)6-7-16(3)9-13(17)12-4-5-14-15(8-12)19-10-18-14/h4-5,8,11H,6-7,9-10H2,1-3H3
InChIKeyHLLYPWATFLXULQ-UHFFFAOYSA-N
XLogP2.58
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-methylamino]propanenitrile
CID 60678833
1-(1,3-benzodioxol-5-yl)-2-[1-(dimethylamino)propan-2-yl-ethylamino]ethanone
CID 103189935
1-(1,3-benzodioxol-5-yl)-4-methylpentane-1,3-dione
CID 63319607
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
1-(3-chlorophenyl)-2-[methyl(3-methylbutyl)amino]ethanone
CID 61428684
1-(1,3-benzodioxol-5-yl)-2-[bis(2-methoxyethyl)amino]ethanone
CID 60679019
N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-1-propylazetidine-3-carboxamide
CID 168989867
N'-[2-(3-methylbutylsulfonyl)acetyl]-1,3-benzodioxole-5-carbohydrazide
CID 47039467
N-[2-(1,3-benzodioxol-5-yl)-2-oxoethyl]-N-methyl-1-(oxetan-3-yl)azetidine-3-carboxamide
CID 168990054
1-(1,3-benzodioxol-5-yl)-3-(propan-2-ylamino)propan-1-one
CID 94262548
2-[methyl(3-methylbutyl)amino]-1-(1-methylpyrrol-3-yl)ethanone
CID 61428682
1-(1,3-benzodioxol-5-yl)-2-[2-(dimethylamino)ethylamino]ethanone
CID 94268915

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone (CID 61429193) is 1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone is CC(C)CCN(C)CC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone?
The InChIKey is HLLYPWATFLXULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11(2)6-7-16(3)9-13(17)12-4-5-14-15(8-12)19-10-18-14/h4-5,8,11H,6-7,9-10H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone?
1-(1,3-benzodioxol-5-yl)-2-[methyl(3-methylbutyl)amino]ethanone has a molecular weight of 263.34 g/mol, XLogP of 2.58, 6 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-[methyl(3-methylbutyl)amino]ethanone is sourced from PubChem (CID 61429193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).