2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine

C17H21NOS — CID 79227935

IUPAC2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
SMILESCc1ccc(OCCSc2ccccc2)c(CCN)c1
InChIInChI=1S/C17H21NOS/c1-14-7-8-17(15(13-14)9-10-18)19-11-12-20-16-5-3-2-4-6-16/h2-8,13H,9-12,18H2,1H3
InChIKeyYQQJCAXTPFUMLY-UHFFFAOYSA-N
MW287.43 g/mol
LogP3.67
Rot. Bonds7

About 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine

2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine (PubChem CID 79227935) has the molecular formula C17H21NOS and a molecular weight of 287.43 g/mol. Its IUPAC name is 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine.

Molecular Properties

Compound Name2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
PubChem CID79227935
Molecular FormulaC17H21NOS
Molecular Weight287.43 g/mol
Exact Mass287.13
IUPAC Name2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine
SMILESCc1ccc(OCCSc2ccccc2)c(CCN)c1
InChIInChI=1S/C17H21NOS/c1-14-7-8-17(15(13-14)9-10-18)19-11-12-20-16-5-3-2-4-6-16/h2-8,13H,9-12,18H2,1H3
InChIKeyYQQJCAXTPFUMLY-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[2-(2-methoxyethoxy)-5-methylphenyl]ethanamine
CID 63326313
2-[3-fluoro-4-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 107692627
2-[5-methyl-2-(4,4,4-trifluorobutoxy)phenyl]ethanamine
CID 113327213
N-[1-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethylidene]hydroxylamine
CID 79227708
2-[2-(3-methylphenyl)sulfanylethoxy]aniline
CID 61243430
[2-[3-(3-methylphenyl)sulfanylpropoxy]phenyl]methanamine
CID 61243254
1-methyl-4-(2-phenylsulfanylethoxy)benzene
CID 21280733
2-[5-methyl-2-(2-piperidin-1-ylethoxy)phenyl]ethanamine
CID 63325127
2-[5-methyl-2-(3-methylbut-2-enoxy)phenyl]ethanamine
CID 63325800
2-(2-aminoethoxy)-5-methyl-N-(2-phenylsulfanylethyl)benzamide
CID 118764914
5-fluoro-2-methyl-4-(2-phenylsulfanylethoxy)aniline
CID 114415779
2-[3-(2-phenylsulfanylethoxy)phenyl]ethanamine
CID 79228830

Frequently Asked Questions

What is the IUPAC name of 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The IUPAC name of 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine (CID 79227935) is 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine.
What is the SMILES notation for 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The canonical SMILES for 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine is Cc1ccc(OCCSc2ccccc2)c(CCN)c1.
What is the InChIKey of 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine?
The InChIKey is YQQJCAXTPFUMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NOS/c1-14-7-8-17(15(13-14)9-10-18)19-11-12-20-16-5-3-2-4-6-16/h2-8,13H,9-12,18H2,1H3.
What are the key properties of 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine?
2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine has a molecular weight of 287.43 g/mol, XLogP of 3.67, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-methyl-2-(2-phenylsulfanylethoxy)phenyl]ethanamine is sourced from PubChem (CID 79227935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).