4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine

C15H23NO3S — CID 115479146

IUPAC4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine
SMILESCCNC(C)CC(C)S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO3S/c1-4-16-11(2)9-12(3)20(17)13-5-6-14-15(10-13)19-8-7-18-14/h5-6,10-12,16H,4,7-9H2,1-3H3
InChIKeyNRRFYEHKOUVCJK-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.34
Rot. Bonds6

About 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine

4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine (PubChem CID 115479146) has the molecular formula C15H23NO3S and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine
PubChem CID115479146
Molecular FormulaC15H23NO3S
Molecular Weight297.42 g/mol
Exact Mass297.14
IUPAC Name4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine
SMILESCCNC(C)CC(C)S(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C15H23NO3S/c1-4-16-11(2)9-12(3)20(17)13-5-6-14-15(10-13)19-8-7-18-14/h5-6,10-12,16H,4,7-9H2,1-3H3
InChIKeyNRRFYEHKOUVCJK-UHFFFAOYSA-N
XLogP2.34
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)butan-2-one
CID 115479410
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)-N-ethyl-3-methylbutan-2-amine
CID 115480290
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethyl-3-methoxypropan-2-amine
CID 107508873
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-1-amine
CID 113318647
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479156
N-[(2R)-2-(ethylamino)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 120651895
3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfinyl)butan-2-one
CID 115480448
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-propylpentan-2-amine
CID 115479211
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(ethylamino)butanamide
CID 62838470
5-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-ethylpentan-2-amine
CID 64645667
2-tert-butylsulfinyl-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-ethylethanamine
CID 64652140
6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-N-ethylhexan-2-amine
CID 115479339

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine (CID 115479146) is 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine is CCNC(C)CC(C)S(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine?
The InChIKey is NRRFYEHKOUVCJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO3S/c1-4-16-11(2)9-12(3)20(17)13-5-6-14-15(10-13)19-8-7-18-14/h5-6,10-12,16H,4,7-9H2,1-3H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine?
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine has a molecular weight of 297.42 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfinyl)-N-ethylpentan-2-amine is sourced from PubChem (CID 115479146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).