N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid

C16H21NO5S2 — CID 11222497

IUPACN,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid
SMILESCSc1ccc(Oc2ccccc2CN(C)C)cc1.O=S(=O)(O)O
InChIInChI=1S/C16H19NOS.H2O4S/c1-17(2)12-13-6-4-5-7-16(13)18-14-8-10-15(19-3)11-9-14;1-5(2,3)4/h4-11H,12H2,1-3H3;(H2,1,2,3,4)
InChIKeyHHEVJGWPPMHBAS-UHFFFAOYSA-N
MW371.48 g/mol
LogP3.61
Rot. Bonds5

About N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid

N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid (PubChem CID 11222497) has the molecular formula C16H21NO5S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid.

Molecular Properties

Compound NameN,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid
PubChem CID11222497
Molecular FormulaC16H21NO5S2
Molecular Weight371.48 g/mol
Exact Mass371.09
IUPAC NameN,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid
SMILESCSc1ccc(Oc2ccccc2CN(C)C)cc1.O=S(=O)(O)O
InChIInChI=1S/C16H19NOS.H2O4S/c1-17(2)12-13-6-4-5-7-16(13)18-14-8-10-15(19-3)11-9-14;1-5(2,3)4/h4-11H,12H2,1-3H3;(H2,1,2,3,4)
InChIKeyHHEVJGWPPMHBAS-UHFFFAOYSA-N
XLogP3.61
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;methanesulfonic acid
CID 11440104
S-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]thiohydroxylamine
CID 143019197
N-[3-[(dimethylamino)methyl]-4-(4-methylsulfanylphenoxy)phenyl]sulfanylacetamide
CID 142087977
2-[3-[(dimethylamino)methyl]-N-methyl-4-(4-methylsulfanylphenoxy)anilino]ethanol
CID 23378669
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
N-[[5-bromo-2-(4-methylsulfanylphenoxy)phenyl]methyl]-N-methylacetamide
CID 23378737
3-[(dimethylamino)methyl]-4-(4-phenoxyphenoxy)benzenesulfonamide
CID 59143873
1-chloro-2-(4-methylsulfanylphenoxy)benzene
CID 141024023
1-[5-bromo-2-[4-(trifluoromethoxy)phenoxy]phenyl]-N,N-dimethylmethanamine;N,N-dimethyl-1-[5-methylsulfanyl-2-[4-(trifluoromethoxy)phenoxy]phenyl]methanamine
CID 157410696
N,N-dimethyl-1-[2-(3-nitrophenoxy)phenyl]methanamine
CID 132578102
[2-[(dimethylamino)methyl]phenoxy]boronic acid
CID 54036588
1-[4-(2-fluorophenoxy)phenyl]-N,N-dimethylmethanamine
CID 145011426

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid?
The IUPAC name of N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid (CID 11222497) is N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid.
What is the SMILES notation for N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid?
The canonical SMILES for N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid is CSc1ccc(Oc2ccccc2CN(C)C)cc1.O=S(=O)(O)O.
What is the InChIKey of N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid?
The InChIKey is HHEVJGWPPMHBAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS.H2O4S/c1-17(2)12-13-6-4-5-7-16(13)18-14-8-10-15(19-3)11-9-14;1-5(2,3)4/h4-11H,12H2,1-3H3;(H2,1,2,3,4).
What are the key properties of N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid?
N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid has a molecular weight of 371.48 g/mol, XLogP of 3.61, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[2-(4-methylsulfanylphenoxy)phenyl]methanamine;sulfuric acid is sourced from PubChem (CID 11222497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).