5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one

C14H19NO3 — CID 115236441

IUPAC5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
SMILESCC(=O)CCCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3/c1-11(16)3-2-6-15-10-12-4-5-13-14(9-12)18-8-7-17-13/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyKNDZFJYLZGAOOV-UHFFFAOYSA-N
MW249.31 g/mol
LogP1.92
Rot. Bonds6

About 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one

5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one (PubChem CID 115236441) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one.

Molecular Properties

Compound Name5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
PubChem CID115236441
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one
SMILESCC(=O)CCCNCc1ccc2c(c1)OCCO2
InChIInChI=1S/C14H19NO3/c1-11(16)3-2-6-15-10-12-4-5-13-14(9-12)18-8-7-17-13/h4-5,9,15H,2-3,6-8,10H2,1H3
InChIKeyKNDZFJYLZGAOOV-UHFFFAOYSA-N
XLogP1.92
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)butanoate
CID 60870308
3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-N,N-diethylpropanamide
CID 60925597
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)ethanamine
CID 3710308
4-(2,3-dihydro-1-benzofuran-5-ylmethylamino)butan-2-one
CID 115235717
N'-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)butane-1,4-diamine
CID 60894893
N-butan-2-yl-3-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)propanamide
CID 60956610
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17207031
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-oxopropanamide
CID 115175589
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-methoxyethanamine
CID 17056671
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)ethylamino]propan-2-ol
CID 17056661
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)-4-methylpentan-3-ol
CID 111468038
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-3-(2-methoxyethoxy)propan-1-amine
CID 60870690

Frequently Asked Questions

What is the IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one?
The IUPAC name of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one (CID 115236441) is 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one.
What is the SMILES notation for 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one?
The canonical SMILES for 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one is CC(=O)CCCNCc1ccc2c(c1)OCCO2.
What is the InChIKey of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one?
The InChIKey is KNDZFJYLZGAOOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-11(16)3-2-6-15-10-12-4-5-13-14(9-12)18-8-7-17-13/h4-5,9,15H,2-3,6-8,10H2,1H3.
What are the key properties of 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one?
5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one has a molecular weight of 249.31 g/mol, XLogP of 1.92, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)pentan-2-one is sourced from PubChem (CID 115236441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).