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

C17H19NO2S — CID 115479306

IUPAC2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
SMILESCc1cc(Sc2ccc3c(c2)OCCO3)ccc1CCN
InChIInChI=1S/C17H19NO2S/c1-12-10-14(3-2-13(12)6-7-18)21-15-4-5-16-17(11-15)20-9-8-19-16/h2-5,10-11H,6-9,18H2,1H3
InChIKeyGXZUPJGGYLJKBX-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.42
Rot. Bonds4

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

2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine (PubChem CID 115479306) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine.

Molecular Properties

Compound Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
PubChem CID115479306
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine
SMILESCc1cc(Sc2ccc3c(c2)OCCO3)ccc1CCN
InChIInChI=1S/C17H19NO2S/c1-12-10-14(3-2-13(12)6-7-18)21-15-4-5-16-17(11-15)20-9-8-19-16/h2-5,10-11H,6-9,18H2,1H3
InChIKeyGXZUPJGGYLJKBX-UHFFFAOYSA-N
XLogP3.42
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 ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-methylphenyl]methanamine
CID 115479928
2-[2-methyl-4-(4-methylsulfonylphenyl)sulfanylphenyl]ethanamine
CID 63818208
2-[2-methyl-4-(5-methylpyrimidin-2-yl)sulfanylphenyl]ethanamine
CID 63818905
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
CID 115479936
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methanamine;hydrochloride
CID 172650755
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-6-methyl-4-pyridinyl]methanamine
CID 114769914
5-(4-methylphenyl)sulfanyl-1,3-benzodioxole
CID 18712803
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(2-methylphenyl)ethanamine
CID 115478356
[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-pyridinyl]methanamine
CID 115478659
2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylpyridine
CID 83269545
4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-ethoxyaniline
CID 115478280

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine?
The IUPAC name of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine (CID 115479306) is 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine.
What is the SMILES notation for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine?
The canonical SMILES for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine is Cc1cc(Sc2ccc3c(c2)OCCO3)ccc1CCN.
What is the InChIKey of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine?
The InChIKey is GXZUPJGGYLJKBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-10-14(3-2-13(12)6-7-18)21-15-4-5-16-17(11-15)20-9-8-19-16/h2-5,10-11H,6-9,18H2,1H3.
What are the key properties of 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine?
2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine has a molecular weight of 301.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-methylphenyl]ethanamine is sourced from PubChem (CID 115479306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).