3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine

C15H23NO2S — CID 115478401

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine
SMILESCC(N)C(Sc1ccc2c(c1)OCCO2)C(C)(C)C
InChIInChI=1S/C15H23NO2S/c1-10(16)14(15(2,3)4)19-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9-10,14H,7-8,16H2,1-4H3
InChIKeyXSXKHKLNSFHLID-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.31
Rot. Bonds3

About 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine

3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine (PubChem CID 115478401) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine
PubChem CID115478401
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine
SMILESCC(N)C(Sc1ccc2c(c1)OCCO2)C(C)(C)C
InChIInChI=1S/C15H23NO2S/c1-10(16)14(15(2,3)4)19-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9-10,14H,7-8,16H2,1-4H3
InChIKeyXSXKHKLNSFHLID-UHFFFAOYSA-N
XLogP3.31
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine with MolForge

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Related Compounds

1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478528
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
1-(5-bromothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-2-amine
CID 115478400
1-(5-chlorothiophen-2-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-2-amine
CID 115478382
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methyl-2-(propan-2-ylamino)propan-1-ol
CID 115479467
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
1-amino-4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylpentan-2-ol
CID 115480515
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-3-methoxypropan-2-amine
CID 107511541
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylbutan-2-ol
CID 79671257
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methylpentan-3-amine
CID 79298713
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
(1R)-1-[3-bromo-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478530

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine (CID 115478401) is 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine is CC(N)C(Sc1ccc2c(c1)OCCO2)C(C)(C)C.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine?
The InChIKey is XSXKHKLNSFHLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-10(16)14(15(2,3)4)19-11-5-6-12-13(9-11)18-8-7-17-12/h5-6,9-10,14H,7-8,16H2,1-4H3.
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine?
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine has a molecular weight of 281.42 g/mol, XLogP of 3.31, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine is sourced from PubChem (CID 115478401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).