2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

C16H21NO3 — CID 116579044

IUPAC2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESNC1(CC(=O)c2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C16H21NO3/c17-16(6-2-1-3-7-16)11-13(18)12-4-5-14-15(10-12)20-9-8-19-14/h4-5,10H,1-3,6-9,11,17H2
InChIKeyUDAOLOJJMYZKLI-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.69
Rot. Bonds3

About 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone

2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (PubChem CID 116579044) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.

Molecular Properties

Compound Name2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
PubChem CID116579044
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
SMILESNC1(CC(=O)c2ccc3c(c2)OCCO3)CCCCC1
InChIInChI=1S/C16H21NO3/c17-16(6-2-1-3-7-16)11-13(18)12-4-5-14-15(10-12)20-9-8-19-14/h4-5,10H,1-3,6-9,11,17H2
InChIKeyUDAOLOJJMYZKLI-UHFFFAOYSA-N
XLogP2.69
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanamide
CID 47005588
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-oxopropanoic acid
CID 116917934
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279
2-cyclohexylsulfanyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 60645369
2-(1-aminocyclopentyl)-1-(4-ethylphenyl)ethanone
CID 116578853
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoate
CID 4102149
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-3-oxopropanoic acid
CID 116917943
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3,3,3-trifluoropropan-1-one
CID 43159876
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl] 1-(4-fluorophenyl)cyclopentane-1-carboxylate
CID 7866218
7-amino-1-(2,3-dihydro-1,4-benzodioxin-6-yl)heptan-1-one
CID 116551530
1-(2,3,4,5-tetrahydro-1,6-benzodioxocin-8-yl)butan-1-one
CID 3271959
2-(1-aminocyclohexyl)-1-(3-cyclobutylphenyl)ethanone
CID 114607601

Frequently Asked Questions

What is the IUPAC name of 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The IUPAC name of 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone (CID 116579044) is 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone.
What is the SMILES notation for 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The canonical SMILES for 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is NC1(CC(=O)c2ccc3c(c2)OCCO3)CCCCC1.
What is the InChIKey of 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
The InChIKey is UDAOLOJJMYZKLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c17-16(6-2-1-3-7-16)11-13(18)12-4-5-14-15(10-12)20-9-8-19-14/h4-5,10H,1-3,6-9,11,17H2.
What are the key properties of 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone?
2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone has a molecular weight of 275.35 g/mol, XLogP of 2.69, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-aminocyclohexyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone is sourced from PubChem (CID 116579044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).