2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine

C17H19NO2S — CID 115478356

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1C(CN)Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO2S/c1-12-4-2-3-5-14(12)17(11-18)21-13-6-7-15-16(10-13)20-9-8-19-15/h2-7,10,17H,8-9,11,18H2,1H3
InChIKeyXDDWTHCYRRDDNF-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.56
Rot. Bonds4

About 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine (PubChem CID 115478356) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine
PubChem CID115478356
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine
SMILESCc1ccccc1C(CN)Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C17H19NO2S/c1-12-4-2-3-5-14(12)17(11-18)21-13-6-7-15-16(10-13)20-9-8-19-15/h2-7,10,17H,8-9,11,18H2,1H3
InChIKeyXDDWTHCYRRDDNF-UHFFFAOYSA-N
XLogP3.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine
CID 115478390
2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 115478385
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(5-methylthiophen-2-yl)ethanamine
CID 115479752
1-[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478528
2-(5-bromothiophen-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 115478346
2-(2-methylphenyl)-2-(2-methylphenyl)sulfanylethanamine
CID 55019111
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
CID 115479306
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-(2-methylphenyl)ethanamine
CID 43824553
2-(2-methylphenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylethanamine
CID 65038510
[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
CID 115479928
3-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-4,4-dimethylpentan-2-amine
CID 115478401
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine (CID 115478356) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine is Cc1ccccc1C(CN)Sc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine?
The InChIKey is XDDWTHCYRRDDNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-4-2-3-5-14(12)17(11-18)21-13-6-7-15-16(10-13)20-9-8-19-15/h2-7,10,17H,8-9,11,18H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine has a molecular weight of 301.41 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine is sourced from PubChem (CID 115478356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).