[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium

C16H21N2OS+ — CID 142087968

IUPAC[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium
SMILESCSc1ccc(Oc2ccc(N)cc2C[NH+](C)C)cc1
InChIInChI=1S/C16H20N2OS/c1-18(2)11-12-10-13(17)4-9-16(12)19-14-5-7-15(20-3)8-6-14/h4-10H,11,17H2,1-3H3/p+1
InChIKeyYPUKIEQCWRIVFM-UHFFFAOYSA-O
MW289.42 g/mol
LogP2.43
Rot. Bonds5

About [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium

[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium (PubChem CID 142087968) has the molecular formula C16H21N2OS+ and a molecular weight of 289.42 g/mol. Its IUPAC name is [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium.

Molecular Properties

Compound Name[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium
PubChem CID142087968
Molecular FormulaC16H21N2OS+
Molecular Weight289.42 g/mol
Exact Mass289.14
IUPAC Name[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium
SMILESCSc1ccc(Oc2ccc(N)cc2C[NH+](C)C)cc1
InChIInChI=1S/C16H20N2OS/c1-18(2)11-12-10-13(17)4-9-16(12)19-14-5-7-15(20-3)8-6-14/h4-10H,11,17H2,1-3H3/p+1
InChIKeyYPUKIEQCWRIVFM-UHFFFAOYSA-O
XLogP2.43
TPSA39.69 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
CID 143019197
5-fluoro-2-(4-methylsulfanylphenoxy)aniline
CID 63649631
3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)aniline;N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]-1,1,1-trifluoromethanesulfonamide;1,1,1,2,2,2-hexafluoroethane;bis(sulfur dioxide)
CID 159544925
1-[5-cyclopropyl-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 90934588
2-(4-methylsulfanylphenoxy)pyridin-4-amine
CID 63649308
4-[2-(4-methylsulfanylphenoxy)ethoxy]aniline
CID 63648995
3,5-difluoro-4-(4-methylsulfanylphenoxy)aniline
CID 63649307
N-methyl-3-[4-(3-methylcyclopropen-1-yl)butyl]-4-(4-methylsulfanylphenoxy)aniline
CID 163554515
2-[3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)anilino]ethanol
CID 23378669
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
CID 142087977
1-[5-isocyano-2-(4-methylsulfanylphenoxy)phenyl]-N-methylmethanamine
CID 23378657
4-(4-aminophenoxy)-3-fluoroaniline
CID 66486728

Frequently Asked Questions

What is the IUPAC name of [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium?
The IUPAC name of [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium (CID 142087968) is [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium.
What is the SMILES notation for [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium?
The canonical SMILES for [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium is CSc1ccc(Oc2ccc(N)cc2C[NH+](C)C)cc1.
What is the InChIKey of [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium?
The InChIKey is YPUKIEQCWRIVFM-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N2OS/c1-18(2)11-12-10-13(17)4-9-16(12)19-14-5-7-15(20-3)8-6-14/h4-10H,11,17H2,1-3H3/p+1.
What are the key properties of [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium?
[5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium has a molecular weight of 289.42 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-amino-2-(4-methylsulfanylphenoxy)phenyl]methyl-dimethylazanium is sourced from PubChem (CID 142087968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).