[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium

C16H24NO3+ — CID 3468964

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24NO3/c1-4-17(3,5-2)9-8-14(18)13-6-7-15-16(12-13)20-11-10-19-15/h6-7,12H,4-5,8-11H2,1-3H3/q+1
InChIKeyIXHDDZRDGJXGSA-UHFFFAOYSA-N
MW278.37 g/mol
LogP2.52
Rot. Bonds6

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium (PubChem CID 3468964) has the molecular formula C16H24NO3+ and a molecular weight of 278.37 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium
PubChem CID3468964
Molecular FormulaC16H24NO3+
Molecular Weight278.37 g/mol
Exact Mass278.18
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium
SMILESCC[N+](C)(CC)CCC(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H24NO3/c1-4-17(3,5-2)9-8-14(18)13-6-7-15-16(12-13)20-11-10-19-15/h6-7,12H,4-5,8-11H2,1-3H3/q+1
InChIKeyIXHDDZRDGJXGSA-UHFFFAOYSA-N
XLogP2.52
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.37
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methoxypropan-1-one
CID 62789419
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(dimethylamino)butan-1-one
CID 12538037
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-N,N-dipropylbutanamide
CID 110344425
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(3-methylphenyl)butane-1,4-dione
CID 90354493
7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
CID 116551530
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-methylpentan-1-one
CID 114873952
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropyl]-diethylazanium
CID 4550081
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
butyl 4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 60731120

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium (CID 3468964) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium is CC[N+](C)(CC)CCC(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium?
The InChIKey is IXHDDZRDGJXGSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24NO3/c1-4-17(3,5-2)9-8-14(18)13-6-7-15-16(12-13)20-11-10-19-15/h6-7,12H,4-5,8-11H2,1-3H3/q+1.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium has a molecular weight of 278.37 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropyl]-diethyl-methylazanium is sourced from PubChem (CID 3468964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).