1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one

C16H23NO3 — CID 165361550

IUPAC1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one
SMILESCCCC(C(=O)c1ccc2c(c1)OCO2)N(C)CCC
InChIInChI=1S/C16H23NO3/c1-4-6-13(17(3)9-5-2)16(18)12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyQYTUXIGXVXBZEZ-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.11
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one

1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one (PubChem CID 165361550) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one
PubChem CID165361550
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one
SMILESCCCC(C(=O)c1ccc2c(c1)OCO2)N(C)CCC
InChIInChI=1S/C16H23NO3/c1-4-6-13(17(3)9-5-2)16(18)12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyQYTUXIGXVXBZEZ-UHFFFAOYSA-N
XLogP3.11
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1,3-benzodioxol-5-yl)-1-oxopentan-2-yl]-N-methylacetamide
CID 165362037
1-(1,3-benzodioxol-5-yl)-2-bromopentan-1-one
CID 71313695
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
2-amino-N-[1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpentanamide
CID 168990288
N-[(2R)-1-(1,3-benzodioxol-5-yl)-1-oxopropan-2-yl]-N-methylpropanamide
CID 168989712
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-(ethylamino)butan-1-one;hydrochloride
CID 112500420
1-(1,3-benzodioxol-5-yl)-2-(2,2-difluoroethylamino)butan-1-one
CID 167488929
1-(1,3-benzodioxol-5-yl)-2-(cyclohexylamino)pentan-1-one;hydrochloride
CID 175663269
(2R,3R)-1-(1,3-benzodioxol-5-yl)-2,3-dimethylpentane-1,4-dione
CID 132529759
(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)-2-[methyl(propyl)amino]pentan-1-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one (CID 165361550) is 1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one is CCCC(C(=O)c1ccc2c(c1)OCO2)N(C)CCC.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one?
The InChIKey is QYTUXIGXVXBZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-4-6-13(17(3)9-5-2)16(18)12-7-8-14-15(10-12)20-11-19-14/h7-8,10,13H,4-6,9,11H2,1-3H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one?
1-(1,3-benzodioxol-5-yl)-2-[methyl(propyl)amino]pentan-1-one has a molecular weight of 277.36 g/mol, XLogP of 3.11, 7 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(propyl)amino]pentan-1-one is sourced from PubChem (CID 165361550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).