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

C17H19NO2S — CID 115478390

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(C(CN)Sc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H19NO2S/c1-12-3-2-4-13(9-12)17(11-18)21-14-5-6-15-16(10-14)20-8-7-19-15/h2-6,9-10,17H,7-8,11,18H2,1H3
InChIKeyQRDYTDJIEKQUTF-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.56
Rot. Bonds4

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

2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine (PubChem CID 115478390) 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-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine
PubChem CID115478390
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine
SMILESCc1cccc(C(CN)Sc2ccc3c(c2)OCCO3)c1
InChIInChI=1S/C17H19NO2S/c1-12-3-2-4-13(9-12)17(11-18)21-14-5-6-15-16(10-14)20-8-7-19-15/h2-6,9-10,17H,7-8,11,18H2,1H3
InChIKeyQRDYTDJIEKQUTF-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-(2-methylphenyl)ethanamine
CID 115478356
2-(4-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 115478385
[2,3-dihydro-1,4-benzodioxin-6-yl-(3-methylphenyl)methyl]hydrazine
CID 105200833
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-2-(5-methylthiophen-2-yl)ethanamine
CID 115479752
2-(5-bromothiophen-2-yl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)ethanamine
CID 115478346
1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methyl-1-(3-methylphenyl)methanamine
CID 43482090
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-5-methylaniline
CID 115478283
[6-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-pyridinyl]methanamine
CID 115478659
[2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-4-methylphenyl]methanamine
CID 115479936
7-(1-phenylethylsulfanyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 112778503
1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)phenyl]ethanamine
CID 115478517
2-[(4,5-dimethyl-1,2,4-triazol-3-yl)sulfanyl]-2-(3-methylphenyl)ethanamine
CID 55225297

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine (CID 115478390) is 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine is Cc1cccc(C(CN)Sc2ccc3c(c2)OCCO3)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine?
The InChIKey is QRDYTDJIEKQUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-12-3-2-4-13(9-12)17(11-18)21-14-5-6-15-16(10-14)20-8-7-19-15/h2-6,9-10,17H,7-8,11,18H2,1H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-methylphenyl)ethanamine?
2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)-2-(3-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-(3-methylphenyl)ethanamine is sourced from PubChem (CID 115478390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).